HR job title
- Professor
- Contact Info
- 1 979 845 3375
- Websites
- ORCiD
- 0000-0002-2358-3910
Balbuena, Perla Professor
Positions
- Professor, Chemical Engineering, College of Engineering
- University Distinguished Professor, Chemical Engineering, College of Engineering
- Faculty Affiliate, Energy Institute, Texas A&M Engineering Experiment Station (TEES)
- Overview
- Publications
- Research
- Teaching
- Works By Students
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Overview
Publications
selected publications
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academicarticle
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Perez-Beltran, S., Kuai, D., & Balbuena, P. B.
(2024).
SEI Formation and Lithium-Ion Electrodeposition Dynamics in Lithium Metal Batteries via First-Principles Kinetic Monte Carlo Modeling. ACS Energy Letters.
9(11), 5268-5278.
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Zheng, Y. u., & Balbuena, P. B.
(2024).
Exploring the Mechanisms of LiNiO2 Cathode Degradation by the Electrolyte Interfacial Deprotonation Reaction. ACS Applied Materials & Interfaces.
16(41), 55258-55266.
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Cao, L., Soto, F. A., Li, D., Deng, T., Hu, E., Lu, X., ... Wang, C.
(2024).
Pd-Ru pair on Pt surface for promoting hydrogen oxidation and evolution in alkaline media. Nature Communications.
15(1), 7245.
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Tan, S., Kuai, D., Yu, Z., Perez-Beltran, S., Rahman, M. M., Xia, K., ... Hu, E.
(2024).
Evolution and Interplay of Lithium Metal Interphase Components Revealed by Experimental and Theoretical Studies. Journal of the American Chemical Society.
146(17), 11711-11718.
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Ospina-Acevedo, F., Albiter, L. A., Bailey, K. O., Godnez-Salomn, J. F., Rhodes, C. P., & Balbuena, P. B.
(2024).
Catalytic Activity and Electrochemical Stability of Ru1-xMxO2 (M = Zr, Nb, Ta): Computational and Experimental Study of the Oxygen Evolution Reaction. ACS Applied Materials & Interfaces.
16(13), 16373-16398.
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Kuai, D., Wang, S., Perez-Beltran, S., Yu, S., Real, G. A., Liu, P., & Balbuena, P. B.
(2024).
Interfacial Electrochemical Lithiation and Dissolution Mechanisms at a Sulfurized Polyacrylonitrile Cathode Surface. ACS Energy Letters.
9(3), 810-818.
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Xiao, B., Zheng, Y. u., Song, M., Liu, X., Lee, G., Omenya, F., ... Li, X.
(2024).
Protonation Stimulates the Layered to Rock Salt Phase Transition of Ni-Rich Sodium Cathodes. ADVANCED MATERIALS.
36(13), e2308380.
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Lai, H., Yoo, R., Djire, A., & Balbuena, P. B.
(2024).
Investigation of the Vibrational Properties of 2D Titanium Nitride MXene Using DFT. Journal of Physical Chemistry C.
128(8), 3327-3342.
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Xu, Y., Jia, H., Gao, P., Galvez-Aranda, D. E., Beltran, S. P., Cao, X., ... Wang, C.
(2023).
Direct in situ measurements of electrical properties of solid-electrolyte interphase on lithium metal anodes. Nature Energy.
8(12), 1345-1354.
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Hu, Q., Kuai, D., Park, H., Clark, H., Balbuena, P. B., Kwon, J. S., & Wu, H.
(2023).
Advancing Glycan Analysis: A New Platform Integrating SERS, Boronic Acids, and Machine Learning Algorithms. 2(12),
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Wagner-Henke, J., Kuai, D., Gerasimov, M., Rder, F., Balbuena, P. B., & Krewer, U.
(2023).
Knowledge-driven design of solid-electrolyte interphases on lithium metal via multiscale modelling. Nature Communications.
14(1), 6823.
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Singsen, S., Ospina-Acevedo, F., Suthirakun, S., Hirunsit, P., & Balbuena, P. B.
(2023).
Role of inorganic layers on polysulfide decomposition at sodium-metal anode surfaces for room temperature Na/S batteries. Physical Chemistry, Chemical Physics - PCCP.
25(38), 26316-26326.
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Agbeworvi, G., Zaheer, W., Handy, J. V., Andrews, J. L., Perez-Beltran, S., Jaye, C., ... Banerjee, S.
(2023).
Toggling Stereochemical Activity through Interstitial Positioning of Cations between 2D V2O5 Double Layers. CHEMISTRY OF MATERIALS.
35(17), 7175-7188.
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Singsen, S., Hirunsit, P., Suthirakun, S., & Balbuena, P. B.
(2023).
Polysulfide cluster formation, surface reaction, and role of fluorinated additive on solid electrolyte interphase formation at sodium-metal anode for sodium-sulfur batteries. Journal of Chemical Physics.
158(12), 124706.
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Gerasimov, M., Soto, F. A., Wagner, J., Baakes, F., Guo, N., Ospina-Acevedo, F., ... Krewer, U.
(2023).
Species Distribution During Solid Electrolyte Interphase Formation on Lithium Using MD/DFT-Parameterized Kinetic Monte Carlo Simulations. Journal of Physical Chemistry C.
127(10), 4872-4886.
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Kuai, D., & Balbuena, P. B.
(2023).
Inorganic Solid Electrolyte Interphase Engineering Rationales Inspired by Hexafluorophosphate Decomposition Mechanisms. Journal of Physical Chemistry C.
127(4), 1744-1751.
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Kuai, D., & Balbuena, P. B.
(2023).
Inorganic Solid Electrolyte Interphase Engineering Rationales Inspired by Hexafluorophosphate Decomposition Mechanisms. Journal of Physical Chemistry C.
127(4), 1744-1751.
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Angarita-Gomez, S., & Balbuena, P. B.
(2022).
Lithium-Ion Transport through Complex Interphases in Lithium Metal Batteries. ACS Applied Materials & Interfaces.
14(51), 56758-56766.
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Beltran, S. P., & Balbuena, P. B.
(2022).
SEI formation mechanisms and Li plus dissolution in lithium metal anodes: Impact of the electrolyte composition and the electrolyte-to-anode ratio. Journal of Power Sources.
551, 232203-232203.
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Soto, F. A., Balbuena, P. B., Banerjee, S., & Fang, L.
(2022).
Emulating synaptic behavior in surface-functionalized MoS2 through modulation of interfacial charge transfer via external stimuli. Physical Chemistry, Chemical Physics - PCCP.
24(39), 24116-24122.
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Singsen, S., Suthirakun, S., Hirunsit, P., & Balbuena, P. B.
(2022).
Surface Film Formation from Sodium Polysulfide Decomposition on Sodium-Metal Anode Surface. Journal of Physical Chemistry C.
126(39), 16615-16626.
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Angarita-Gomez, S., & Balbuena, P. B.
(2022).
Ion motion and charge transfer through a solid-electrolyte interphase: an atomistic view. Journal of Solid State Electrochemistry.
26(9), 1931-1939.
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Godinez-Salomon, J. F., Ospina-Acevedo, F., Albiter, L. A., Bailey, K. O., Naymik, Z. G., Mendoza-Cruz, R., Balbuena, P. B., & Rhodes, C. P.
(2022).
Titanium Substitution Effects on the Structure, Activity, and Stability of Nanoscale Ruthenium Oxide Oxygen Evolution Electrocatalysts: Experimental and Computational Study. ACS Applied Nano Materials.
5(8), 11752-11775.
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Angarita-Gomez, S., & Balbuena, P. B.
(2022).
Ion mobility and solvation complexes at liquid-solid interfaces in dilute, high concentration, and localized high concentration electrolytes. Materials Advances.
3(15), 6352-6363.
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Johnson, D., Hansen, K., Lai, H. E., Balbuena, P. B., & Djire, A.
(2022).
(Digital Presentation) Elucidating the Charge Storage Mechanism on Ti3C2 MXene through in-Situ/Operando Raman Spectroelectrochemistry. ECS Meeting Abstracts.
MA2022-01(1), 114-114.
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Johnson, D., Hansen, K., Lai, H. E., Balbuena, P. B., & Djire, A.
(2022).
(Digital Presentation) Investigating the Origin of the Large HER Overpotential of Ti3C2 Using in-Situ/Operando Raman Spectroelectrochemistry. ECS Meeting Abstracts.
MA2022-01(49), 2053-2053.
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Kichambare, P., Rodrigues, S., Hankins, K., Balbuena, P. B., Feld, W. A., & Scanlon, L.
(2022).
Phthalocyanine as catalyst for rechargeable lithium-oxygen batteries. Journal of Porphyrins and Phthalocyanines.
26(04), 308-315.
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Camacho-Forero, L. E., Godinez-Salomon, F., Ramos-Sanchez, G., Rhodes, C. P., & Balbuena, P. B.
(2022).
Theoretical and experimental study of the effects of cobalt and nickel doping within IrO2 on the acidic oxygen evolution reaction. Journal of Catalysis.
408, 64-80.
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Johnson, D., Lai, H., Hansen, K., Balbuena, P. B., & Djire, A.
(2022).
Hydrogen evolution reaction mechanism on Ti3C2 MXene revealed by in situ/operando Raman spectroelectrochemistry. Nanoscale.
14(13), 5068-5078.
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Baakes, F., Luethe, M., Gerasimov, M., Laue, V., Roeder, F., Balbuena, P. B., & Krewer, U.
(2022).
Unveiling the interaction of reactions and phase transition during thermal abuse of Li-ion batteries. Journal of Power Sources.
522, 230881-230881.
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Kuai, D., & Balbuena, P. B.
(2022).
Solvent Degradation and Polymerization in the Li-Metal Battery: Organic-Phase Formation in Solid-Electrolyte Interphases. ACS Applied Materials & Interfaces.
14(2), 2817-2824.
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Hankins, K., Kamphaus, E. P., & Balbuena, P. B.
(2021).
Combined density functional theory/kinetic Monte Carlo investigation of surface morphology during cycling of Li-Cu electrodes. Electrochimica Acta.
397, 139272-139272.
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He, X., Bresser, D., Passerini, S., Baakes, F., Krewer, U., Lopez, J., ... Kostecki, R.
(2021).
The passivity of lithium electrodes in liquid electrolytes for secondary batteries. Nature Reviews Materials.
6(11), 1036-1052.
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Horstmann, B., Shi, J., Amine, R., Werres, M., He, X., Jia, H., ... Latz, A.
(2021).
Strategies towards enabling lithium metal in batteries: interphases and electrodes. Energy and Environmental Sciences.
14(10), 5289-5314.
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Liu, X., Li, B., Soto, F. A., Li, X., Unocic, R. R., Balbuena, P. B., ... Esposito, D. V.
(2021).
Enhancing Hydrogen Evolution Activity of Monolayer Molybdenum Disulfide via a Molecular Proton Mediator. ACS Catalysis.
11(19), 12159-12169.
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Diaz, M. C., & Balbuena, P. B.
(2021).
On the role of surface oxygen during nascent single-walled carbon nanotube cap spreading and tube nucleation on iron catalysts. Carbon.
184, 470-478.
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Hankins, K., Prabhakaran, V., Wi, S., Shutthanandan, V., Johnson, G. E., Roy, S., ... Murugesan, V.
(2021).
Role of Polysulfide Anions in Solid-Electrolyte Interphase Formation at the Lithium Metal Surface in Li-S Batteries. Journal of Physical Chemistry Letters.
12(38), 9360-9367.
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Kamphaus, E. P., & Balbuena, P. B.
(2021).
Liquid state properties of SEI components in dimethoxyethane. Journal of Chemical Physics.
155(12), 124701.
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Kamphaus, E. P., & Balbuena, P. B.
(2021).
Localized High Concentration Electrolyte and Its Effects on Polysulfide Structure in Solution. Journal of Physical Chemistry C.
125(37), 20157-20170.
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Beltran, S. P., Cao, X., Zhang, J., El-Khoury, P. Z., & Balbuena, P. B.
(2021).
Influence of diluent concentration in localized high concentration electrolytes: elucidation of hidden diluent-Li+ interactions and Li+ transport mechanism. Journal of Materials Chemistry A.
9(32), 17459-17473.
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Cao, L., Li, D., Soto, F. A., Ponce, V., Zhang, B., Ma, L. u., ... Wang, C.
(2021).
Highly Reversible Aqueous Zinc Batteries enabled by Zincophilic-Zincophobic Interfacial Layers and Interrupted Hydrogen-Bond Electrolytes. Angewandte Chemie International Edition.
60(34), 18845-18851.
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Badreldin, A., Imam, M. D., Wubulikasimu, Y., Elsaid, K., Abusrafa, A. E., Balbuena, P. B., & Abdel-Wahab, A.
(2021).
Surface microenvironment engineering of black V2O5 nanostructures for visible light photodegradation of methylene blue. Journal of Alloys and Compounds.
871, 159615-159615.
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Beltran, S. P., & Balbuena, P. B.
(2021).
Sulfurized Polyacrylonitrile (SPAN): Changes in Mechanical Properties during Electrochemical Lithiation. Journal of Physical Chemistry C.
125(24), 13185-13194.
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Angarita-Gomez, S., & Balbuena, P. B.
(2021).
Solvation vs. surface charge transfer: an interfacial chemistry game drives cation motion. Chemical Communications.
57(50), 6189-6192.
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Tan, J., Soto, F. A., Noh, J., Wu, P., Yadav, D. R., Xie, K., Balbuena, P. B., & Yu, C.
(2021).
Large areal capacity and dendrite-free anodes with long lifetime enabled by distributed lithium plating with mossy manganese oxides. Journal of Materials Chemistry A.
9(14), 9291-9300.
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Beltran, S. P., & Balbuena, P. B.
(2021).
A solid electrolyte interphase to protect the sulfurized polyacrylonitrile (SPAN) composite for Li-S batteries: computational approach addressing the electrolyte/SPAN interfacial reactivity. Journal of Materials Chemistry A.
9(12), 7888-7902.
-
Zheng, Y. u., & Balbuena, P. B.
(2021).
Localized high concentration electrolytes decomposition under electron-rich environments. Journal of Chemical Physics.
154(10), 104702.
-
Kamphaus, E. P., & Balbuena, P. B.
(2021).
Polysulfide reduction and Li2S phase formation in the presence of lithium metal and solid electrolyte interphase layer. Journal of Power Sources.
485, 229289-229289.
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Sitapure, N., Lee, H., Ospina-Acevedo, F., Balbuena, P. B., Hwang, S., & Kwon, J.
(2021).
A computational approach to characterize formation of a passivation layer in lithium metal anodes. AIChE Journal.
67(1),
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Perez Beltran, S., & Balbuena, P. B.
(2021).
Sulfurized Polyacrylonitrile for High-Performance Lithium-Sulfur Batteries: In-Depth Computational Approach Revealing Multiple Sulfur's Reduction Pathways and Hidden Li+ Storage Mechanisms for Extra Discharge Capacity. ACS Applied Materials & Interfaces.
13(1), 491-502.
-
Angarita-Gomez, S., & Balbuena, P. B.
(2021).
Understanding Solid Electrolyte Interphase Nucleation and Growth on Lithium Metal Surfaces. Batteries.
7(4), 73-73.
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Badreldin, A., Abdel-Wahab, A., & Balbuena, P. B.
(2020).
Local Surface Modulation Activates Metal Oxide Electrocatalyst for Hydrogen Evolution: Synthesis, Characterization, and DFT Study of Novel Black ZnO. ACS Applied Energy Materials.
3(11), 10590-10599.
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Chao, H., Jiang, H., Ospina-Acevedo, F., Balbuena, P. B., Kauppinen, E. I., Cumings, J., & Sharma, R.
(2020).
A structure and activity relationship for single-walled carbon nanotube growth confirmed by in situ observations and modeling. Nanoscale.
12(42), 21923-21931.
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Camacho-Forero, L. E., & Balbuena, P. B.
(2020).
Effects of charged interfaces on electrolyte decomposition at the lithium metal anode. Journal of Power Sources.
472, 228449-228449.
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Angarita-Gomez, S., & Balbuena, P. B.
(2020).
Insights into lithium ion deposition on lithium metal surfaces. Physical Chemistry, Chemical Physics - PCCP.
22(37), 21369-21382.
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Han, J., Zheng, Y. u., Guo, N., & Balbuena, P. B.
(2020).
Calculated Reduction Potentials of Electrolyte Species in Lithium-Sulfur Batteries. Journal of Physical Chemistry C.
124(38), 20654-20670.
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Liu, Z., He, X., Fang, C., Camacho-Forero, L. E., Zhao, Y., Fu, Y., ... Liu, G.
(2020).
Reversible Crosslinked Polymer Binder for Recyclable Lithium Sulfur Batteries with High Performance. Advanced Functional Materials.
30(36),
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Ospina-Acevedo, F., Guo, N., & Balbuena, P. B.
(2020).
Lithium oxidation and electrolyte decomposition at Li-metal/liquid electrolyte interfaces. Journal of Materials Chemistry A.
8(33), 17036-17055.
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Beltran, S. P., Cao, X., Zhang, J., & Balbuena, P. B.
(2020).
Localized High Concentration Electrolytes for High Voltage Lithium-Metal Batteries: Correlation between the Electrolyte Composition and Its Reductive/Oxidative Stability. CHEMISTRY OF MATERIALS.
32(14), 5973-5984.
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Kamphaus, E. P., Gomez, S. A., Qin, X., Shao, M., & Balbuena, P. B.
(2020).
Effects of Solid Electrolyte Interphase Components on the Reduction of LiFSI over Lithium Metal. ChemPhysChem.
21(12), 1310-1317.
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Torres, A. E., Ramos, E., & Balbuena, P. B.
(2020).
LiOH Formation from Lithium Peroxide Clusters and the Role of Iodide Additive. Journal of Physical Chemistry C.
124(19), 10280-10287.
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Praserthdam, S., Somdee, S., Rittiruam, M., & Balbuena, P. B.
(2020).
Computational Study of the Evolution of Ni-Based Catalysts during the Dry Reforming of Methane. Energy & Fuels.
34(4), 4855-4864.
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Tewari, D., Rangarajan, S. P., Balbuena, P. B., Barsukov, Y., & Mukherjee, P. P.
(2020).
Mesoscale Anatomy of Dead Lithium Formation. Journal of Physical Chemistry C.
124(12), 6502-6511.
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Didar, B. R., & Balbuena, P. B.
(2020).
Methane dehydrogenation on Cu and Ni surfaces with low and moderate oxygen coverage. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
120(2),
-
Camacho-Forero, L. E., & Balbuena, P. B.
(2020).
Elucidating Interfacial Phenomena between Solid-State Electrolytes and the Sulfur-Cathode of Lithium-Sulfur Batteries. CHEMISTRY OF MATERIALS.
32(1), 360-373.
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Longo, R. C., Camacho-Forero, L. E., & Balbuena, P. B.
(2020).
Li2S growth on graphene: Impact on the electrochemical performance of Li-S batteries. Journal of Chemical Physics.
152(1), 014701.
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Kamphaus, E. P., Hight, K., Dermott, M., & Balbuena, P. B.
(2020).
Model systems for screening and investigation of lithium metal electrode chemistry and dendrite formation. Physical Chemistry, Chemical Physics - PCCP.
22(2), 575-588.
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Subramanian, V. R., Weidner, J. W., Balbuena, P. B., Weber, A. Z., Srinivasan, V., & Harb, J. N.
(2020).
Preface-Mathematical Modeling of Electrochemical Systems at Multiple Scales In Honor of Professor Richard Alkire. Journal of the Electrochemical Society.
167(1), 010001-010001.
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Diaz, M. C., Jiang, H., Kauppinen, E., Sharma, R., & Balbuena, P. B.
(2019).
Can single-walled carbon nanotube diameter be defined by catalyst particle diameter?. Journal of Physical Chemistry C.
123(50), 30305-30317.
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Ospina-Acevedo, F. A., Perez Beltran, S., & Balbuena, P. B.
(2019).
Mechanisms of alumina growth via atomic layer deposition on nickel oxide and metallic nickel surfaces. Physical Chemistry, Chemical Physics - PCCP.
21(44), 24543-24553.
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Zheng, Y. u., Soto, F. A., Ponce, V., Seminario, J. M., Cao, X., Zhang, J., & Balbuena, P. B.
(2019).
Localized high concentration electrolyte behavior near a lithium-metal anode surface. Journal of Materials Chemistry A.
7(43), 25047-25055.
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Qin, X., Zhang, L., Xu, G., Zhu, S., Wang, Q. i., Gu, M., ... Shao, M.
(2019).
The Role of Ru in Improving the Activity of Pd toward Hydrogen Evolution and Oxidation Reactions in Alkaline Solutions. ACS Catalysis.
9(10), 9614-9621.
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Didar, B. R., & Balbuena, P. B.
(2019).
Reactivity of Cu and Co Nanoparticles Supported on Mo-Doped MgO. Industrial & Engineering Chemistry Research.
58(39), 18213-18222.
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Kamphaus, E. P., Angarita-Gomez, S., Qin, X., Shao, M., Engelhard, M., Mueller, K. T., Murugesan, V., & Balbuena, P. B.
(2019).
Role of Inorganic Surface Layer on Solid Electrolyte Interphase Evolution at Li-Metal Anodes. ACS Applied Materials & Interfaces.
11(34), 31467-31476.
-
Qin, X., Balbuena, P. B., & Shao, M.
(2019).
First-Principles Study on the Initial Oxidative Decompositions of Ethylene Carbonate on Layered Cathode Surfaces of Lithium-Ion Batteries. Journal of Physical Chemistry C.
123(23), 14449-14458.
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Sharifi-Asl, S., Soto, F. A., Foroozan, T., Asadi, M., Yuan, Y., Deivanayagam, R., ... Shahbazian-Yassar, R.
(2019).
Anti-Oxygen Leaking LiCoO2. Advanced Functional Materials.
29(23),
-
Ardila-Suarez, C., Diaz-Lasprilla, A. M., Diaz-Vaca, L. A., Balbuena, P. B., Baldovino-Medrano, V. G., & Ramirez-Caballero, G. E.
(2019).
Synthesis, characterization, and post-synthetic modification of a micro/mesoporous zirconium-tricarboxylate metal-organic framework: towards the addition of acid active sites. CrystEngComm.
21(19), 3014-3030.
-
Soto, F. A., Bernaola-Flores, R., Rodriguez-Reyes, J., Balbuena, P. B., & Tarazona-Vasquez, F.
(2019).
Atomistic Simulations of the Reactivity of Acanthite Facets toward Cyanidation. Journal of Physical Chemistry C.
123(18), 11888-11898.
-
Galvez-Aranda, D. E., Verma, A., Hankins, K., Seminario, J. M., Mukherjee, P. P., & Balbuena, P. B.
(2019).
Chemical and mechanical degradation and mitigation strategies for Si anodes. Journal of Power Sources.
419, 208-218.
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Hao, F., Liu, Z., Balbuena, P. B., & Mukherjee, P. P.
(2019).
Mesoscale Elucidation of Self-Discharge-Induced Performance Decay in Lithium-Sulfur Batteries. ACS Applied Materials & Interfaces.
11(14), 13326-13333.
-
Kamphaus, E. P., & Balbuena, P. B.
(2019).
Effects of Dimethyl Disulfide Cosolvent on Li-S Battery Chemistry and Performance. CHEMISTRY OF MATERIALS.
31(7), 2377-2389.
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Longo, R. C., Camacho-Forero, L. E., & Balbuena, P. B.
(2019).
Charge-mediated cation deposition on metallic surfaces. Journal of Materials Chemistry A.
7(14), 8527-8539.
-
Bernaola-Flores, R., Silva-Quinones, D., Balbuena, P. B., Rodriguez-Reyes, J., & Tarazona-Vasquez, F.
(2019).
Atomic scale study of silver sulfide leaching with cyanide and thiourea. PHYSICOCHEMICAL PROBLEMS OF MINERAL PROCESSING.
55(4), 969-980.
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Rao, R., Pint, C. L., Islam, A. E., Weatherup, R. S., Hofmann, S., Meshot, E. R., ... Hart, A. J.
(2018).
Carbon Nanotubes and Related Nanomaterials: Critical Advances and Challenges for Synthesis toward Mainstream Commercial Applications. ACS Nano.
12(12), 11756-11784.
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Zschornak, M., Meutzner, F., Lueck, J., Latz, A., Leisegang, T., Hanzig, J., ... Balbuena, P. B.
(2018).
Fundamental principles of battery design. Physical Sciences Reviews.
3(11), 20170111.
-
Marzouk, A., Ponce, V., Benitez, L., Soto, F. A., Hankins, K., Seminario, J. M., Balbuena, P. B., & El-Mellouhi, F.
(2018).
Unveiling the First Nucleation and Growth Steps of Inorganic Solid Electrolyte Interphase Components. Journal of Physical Chemistry C.
122(45), 25858-25868.
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Godinez-Salomon, F., Albiter, L., Alia, S. M., Pivovar, B. S., Camacho-Forero, L. E., Balbuena, P. B., ... Rhodes, C. P.
(2018).
Self-Supported Hydrous Iridium-Nickel Oxide Two-Dimensional Nanoframes for High Activity Oxygen Evolution Electrocatalysts. ACS Catalysis.
8(11), 10498-10520.
-
Tewari, D., Liu, Z., Balbuena, P. B., & Mukherjee, P. P.
(2018).
Mesoscale Understanding of Lithium Electrodeposition for Intercalation Electrodes. Journal of Physical Chemistry C.
122(37), 21097-21107.
-
Qin, X., Shao, M., & Balbuena, P. B.
(2018).
Elucidating mechanisms of Li plating on Li anodes of lithium-based batteries. Electrochimica Acta.
284, 485-494.
-
Camacho-Forero, L. E., & Balbuena, P. B.
(2018).
Exploring interfacial stability of solid-state electrolytes at the lithium-metal anode surface. Journal of Power Sources.
396, 782-790.
-
Xiao, B., Soto, F. A., Gu, M., Han, K. S., Song, J., Wang, H., ... Li, X.
(2018).
Lithium-Pretreated Hard Carbon as High-Performance Sodium-Ion Battery Anodes. Advanced Energy Materials.
8(24),
-
Praserthdam, S., & Balbuena, P. B.
(2018).
Evaluation of dry reforming reaction catalysts via computational screening. Catalysis Today.
312, 23-34.
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Didar, B. R., Khosravian, H., & Balbuena, P. B.
(2018).
Temperature effect on the nucleation of graphene on Cu (111). RSC Advances.
8(49), 27825-27831.
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Garnica, M. M., Torres, A. E., Ramirez-Caballer, G. E., & Balbuena, P. B.
(2018).
Exploring the acid catalyzed isomerization of phenanthrene under confinement in mordenite. Microporous and Mesoporous Materials.
265, 241-249.
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Han, J., & Balbuena, P. B.
(2018).
First-principles calculations of oxidation potentials of electrolytes in lithium-sulfur batteries and their variations with changes in environment. Physical Chemistry, Chemical Physics - PCCP.
20(27), 18811-18827.
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Perez Beltran, S., & Balbuena, P. B.
(2018).
Formation of Multilayer Graphene Domains with Strong Sulfur-Carbon Interaction and Enhanced Sulfur Reduction Zones for Lithium-Sulfur Battery Cathodes. ChemSusChem.
11(12), 1970-1980.
-
Bertolini, S., & Balbuena, P. B.
(2018).
Buildup of the Solid Electrolyte Interphase on Lithium-Metal Anodes: Reactive Molecular Dynamics Study. Journal of Physical Chemistry C.
122(20), 10783-10791.
-
Soto, F. A., Marzouk, A., El-Mellouhi, F., & Balbuena, P. B.
(2018).
Understanding Ionic Diffusion through SEI Components for Lithium-Ion and Sodium-Ion Batteries: Insights from First-Principles Calculations. CHEMISTRY OF MATERIALS.
30(10), 3315-3322.
-
Liu, Z., Deng, H., Hu, W., Gao, F., Zhang, S., Balbuena, P. B., & Mukherjee, P. P.
(2018).
Revealing reaction mechanisms of nanoconfined Li2S: implications for lithium-sulfur batteries. Physical Chemistry, Chemical Physics - PCCP.
20(17), 11713-11721.
-
Foroozan, T., Soto, F. A., Yurkiv, V., Sharifi-Asl, S., Deivanayagam, R., Huang, Z., ... Shahbazian-Yassar, R.
(2018).
Synergistic Effect of Graphene Oxide for Impeding the Dendritic Plating of Li. Advanced Functional Materials.
28(15),
-
Horowitz, Y., Han, H., Soto, F. A., Ralston, W. T., Balbuena, P. B., & Somorjai, G. A.
(2018).
Fluoroethylene Carbonate as a Directing Agent in Amorphous Silicon Anodes: Electrolyte Interface Structure Probed by Sum Frequency Vibrational Spectroscopy and Ab Initio Molecular Dynamics. Nano Letters.
18(2), 1145-1151.
-
Torres, A. E., & Balbuena, P. B.
(2018).
Exploring the LiOH Formation Reaction Mechanism in Lithium-Air Batteries. CHEMISTRY OF MATERIALS.
30(3), 708-717.
-
Rahmani Didar, B., & Balbuena, P. B.
(2018).
Adsorption of Carbon on Partially Oxidized Low-Index Cu Surfaces. Langmuir.
34(4), 1311-1320.
-
Roman-Vicharra, C., Franco-Gallo, F., Alaminsky, R. J., Galvez-Aranda, D. E., Balbuena, P. B., & Seminario, J. M.
(2018).
Sigma-Holes in Battery Materials Using Iso-Electrostatic Potential Surfaces. Crystals.
8(1), 33-33.
-
Ardila-Suarez, C., Perez-Beltran, S., Ramirez-Caballero, G. E., & Balbuena, P. B.
(2018).
Enhanced acidity of defective MOF-808: effects of the activation process and missing linker defects. Catalysis Science and Technology.
8(3), 847-857.
-
Beltran, S. P., & Balbuena, P. B.
(2018).
First-principles explorations of the electrochemical lithiation dynamics of a multilayer graphene nanosheet-based sulfur-carbon composite. Journal of Materials Chemistry A.
6(37), 18084-18094.
-
Bertolini, S., & Balbuena, P. B.
(2017).
Effect of solid electrolyte interphase on the reactivity of polysulfide over lithium-metal anode. Electrochimica Acta.
258, 1320-1328.
-
Avils, A., Torres, A. E., Balbuena, P. B., & Colmenares, F.
(2017).
Explaining the singlet complexes detected for the reaction Zr(3F)+CH3CH3 through a non-spin flip scheme. Journal of Molecular Modeling.
24(1), 12.
-
Guerrero-Gutierrez, O. X., Solorza-Feria, O., & Balbuena, P. B.
(2017).
First-principles investigation of Pd3Bi as a catalyst for the oxygen reduction reaction. International Journal of Hydrogen Energy.
42(51), 30359-30363.
-
Hao, F., Liu, Z., Balbuena, P. B., & Mulcherjee, P. P.
(2017).
Mesoscale Elucidation of Solid Electrolyte lnterphase Layer Formation in Li-Ion Battery Anode. Journal of Physical Chemistry C.
121(47), 26233-26240.
-
Camacho-Forero, L. E., & Balbuena, P. B.
(2017).
Elucidating electrolyte decomposition under electron-rich environments at the lithium-metal anode. Physical Chemistry, Chemical Physics - PCCP.
19(45), 30861-30873.
-
Gomez-Ballesteros, J. L., & Balbuena, P. B.
(2017).
Structure of Supported and Unsupported Catalytic Rh Nanoparticles: Effects on Nucleation of Single-Walled Carbon Nanotubes. Langmuir.
33(42), 11109-11119.
-
Pitakbunkate, T., Blasingame, T. A., Moridis, G. J., & Balbuena, P. B.
(2017).
Phase Behavior of Methane-Ethane Mixtures in Nanopores. Industrial & Engineering Chemistry Research.
56(40), 11634-11643.
-
Kamphaus, E. P., & Balbuena, P. B.
(2017).
First-Principles Investigation of Lithium Polysulfide Structure and Behavior in Solution. Journal of Physical Chemistry C.
121(39), 21105-21117.
-
Praserthdam, S., & Balbuena, P. B.
(2017).
Performance evaluation of catalysts in the dry reforming reaction of methane via the ratings concept. Reaction Kinetics, Mechanisms and Catalysis.
122(1), 53-68.
-
Liu, Z., Balbuena, P. B., & Mukherjee, P. P.
(2017).
Mesoscale Evaluation of Titanium Silicide Monolayer as a Cathode Host Material in Lithium-Sulfur Batteries. JOM.
69(9), 1532-1536.
-
Burgos, J. C., Balbuena, P. B., & Montoya, J. A.
(2017).
Structural Dependence of the Sulfur Reduction Mechanism in Carbon-Based Cathodes for Lithium-Sulfur Batteries. Journal of Physical Chemistry C.
121(34), 18369-18377.
-
Liu, Z., Balbuena, P. B., & Mukherjee, P. P.
(2017).
Hole Polaron Diffusion in the Final Discharge Product of LithiumSulfur Batteries. Journal of Physical Chemistry C.
121(32), 17169-17175.
-
Liu, Z., Balbuena, P. B., & Mukherjee, P. P.
(2017).
Hole Polaron Diffusion in the Final Discharge Product of Lithium-Sulfur Batteries. Journal of Physical Chemistry C.
121(32), 17169-17175.
-
Yu, J., Xie, L., Li, J., Ma, Y., Seminario, J. M., & Balbuena, P. B.
(2017).
CO2 Capture and Separations Using MOFs: Computational and Experimental Studies. CHEMICAL REVIEWS.
117(14), 9674-9754.
-
Gomez-Ballesteros, J. L., & Balbuena, P. B.
(2017).
Reduction of Electrolyte Components on a Coated Si Anode of Lithium-Ion Batteries. Journal of Physical Chemistry Letters.
8(14), 3404-3408.
-
Nandasiri, M. I., Camacho-Forero, L. E., Schwarz, A. M., Shutthanandan, V., Thevuthasan, S., Balbuena, P. B., Mueller, K. T., & Murugesan, V.
(2017).
In Situ Chemical Imaging of Solid-Electrolyte Interphase Layer Evolution in Li-S Batteries. CHEMISTRY OF MATERIALS.
29(11), 4728-4737.
-
Soto, F. A., Yan, P., Engelhard, M. H., Marzouk, A., Wang, C., Xu, G., ... Li, X.
(2017).
Tuning the Solid Electrolyte Interphase for Selective Li- and Na-Ion Storage in Hard Carbon. ADVANCED MATERIALS.
29(18),
-
Lin, P. A., Gomez-Ballesteros, J. L., Burgos, J. C., Balbuena, P. B., Natarajan, B., & Sharma, R.
(2017).
Direct evidence of atomic-scale structural fluctuations in catalyst nanoparticles. Journal of Catalysis.
349, 149-155.
-
Sharifi-Asl, S., Soto, F. A., Nie, A., Yuan, Y., Asayesh-Ardakani, H., Foroozan, T., ... Shahbazian-Yassar, R.
(2017).
Facet-Dependent Thermal Instability in LiCoO2. Nano Letters.
17(4), 2165-2171.
-
Didar, B. R., & Balbuena, P. B.
(2017).
Growth of Carbon Nanostructures on Cu Nanocatalysts. Journal of Physical Chemistry C.
121(13), 7232-7239.
-
Liu, Z., Balbuena, P. B., & Mukherjee, P. P.
(2017).
Revealing Charge Transport Mechanisms in Li2S2 for Li-Sulfur Batteries. Journal of Physical Chemistry Letters.
8(7), 1324-1330.
-
Chen, Q., Ma, Y., Song, W., Chang, Z. e., Li, J., Zhang, J., ... Bu, X.
(2017).
Why Porous Materials Have Selective Adsorptions: A Rational Aspect from Electrodynamics. Inorganic Chemistry.
56(5), 2614-2620.
-
Camacho-Forero, L. E., Smith, T. W., & Balbuena, P. B.
(2017).
Effects of High and Low Salt Concentration in Electrolytes at Lithium-Metal Anode Surfaces. Journal of Physical Chemistry C.
121(1), 182-194.
-
Marzouk, A., Soto, F. A., Carlos Burgos, J., Balbuena, P. B., & El-Mellouhi, F.
(2017).
Dynamics of the Lithiation and Sodiation of Silicon Allotropes: From the Bulk to the Surface. Journal of the Electrochemical Society.
164(7), A1644-A1650.
-
Hankins, K., Soto, F. A., & Balbuena, P. B.
(2017).
Insights into the Li Intercalation and SEI Formation on LiSi Nanoclusters. Journal of the Electrochemical Society.
164(11), E3457-E3464.
-
Weidner, J. W., Balbuena, P. B., Weber, A. Z., Srinivasan, V., & Subramanian, V. R.
(2017).
Mathematical Modeling of Electrochemical Systems at Multiple Scales in Honor of Professor John Newman. Journal of the Electrochemical Society.
164(11), Y13-Y13.
-
Chaudhari, M. I., Nair, J. R., Pratt, L. R., Soto, F. A., Balbuena, P. B., & Rempe, S. B.
(2016).
Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion. Journal of Chemical Theory and Computation.
12(12), 5709-5718.
-
Soto, F. A., & Balbuena, P. B.
(2016).
Elucidating Oligomer-Surface and Oligomer-Oligomer Interactions at a Lithiated Silicon Surface. Electrochimica Acta.
220, 312-321.
-
Campos-Roldn, C. A., Ramos-Snchez, G., Gonzalez-Huerta, R. G., Vargas Garca, J. R., Balbuena, P. B., & Alonso-Vante, N.
(2016).
Influence of sp(3)-sp(2) Carbon Nanodomains on Metal/Support Interaction, Catalyst Durability, and Catalytic Activity for the Oxygen Reduction Reaction. ACS Applied Materials & Interfaces.
8(35), 23260-23269.
-
Perez-Beltran, S., Balbuena, P. B., & Ramirez-Caballero, G. E.
(2016).
Surface Structure and Acidity Properties of Mesoporous Silica SBA-15 Modified with Aluminum and Titanium: First-Principles Calculations. Journal of Physical Chemistry C.
120(32), 18105-18114.
-
Ramos-Sanchez, G., Soto, F. A., de la Hoz, J., Liu, Z., Mukherjee, P. P., El-Mellouhi, F., Seminario, J. M., & Balbuena, P. B.
(2016).
Computational Studies of Interfacial Reactions at Anode Materials: Initial Stages of the Solid-Electrolyte-Interphase Layer Formation. Journal of Electrochemical Energy Conversion and Storage.
13(3), 031002.
-
Soto, F. A., de la Hoz, J., Seminario, J. M., & Balbuena, P. B.
(2016).
Modeling solid-electrolyte interfacial phenomena in silicon anodes. Current Opinion in Chemical Engineering.
13, 179-185.
-
Marzouk, A., Balbuena, P. B., & El-Mellouhi, F.
(2016).
Open Framework Allotropes of Silicon: Potential Anode Materials for Na and Li-ion Batteries. Electrochimica Acta.
207, 301-307.
-
Liu, Z., Balbuena, P. B., & Mukherjee, P. P.
(2016).
Evaluating silicene as a potential cathode host to immobilize polysulfides in lithium-sulfur batteries. Journal of Coordination Chemistry.
69(11-13), 2090-2105.
-
Ren, J., Camacho-Forero, L. E., Rossi, D., Park, Y., Balbuena, P. B., & Son, D. H.
(2016).
In situ optical measurement of the rapid Li intercalation and deintercalation dynamics in colloidal 2D layered TiS2 nanodiscs. Nanoscale.
8(21), 11248-11255.
-
Forti, M. D., Alonso, P. R., Gargano, P. H., Balbuena, P. B., & Rubiolo, G. H.
(2016).
A DFT study of atomic structure and adhesion at the Fe(BCC)/Fe3O4 interfaces. Surface Science.
647, 55-65.
-
Nahreen, S., Praserthdam, S., Beltran, S. P., Balbuena, P. B., Adhikari, S., & Gupta, R. B.
(2016).
Catalytic Upgrading of Methane to Higher Hydrocarbon in a Nonoxidative Chemical Conversion. Energy & Fuels.
30(4), 2584-2593.
-
Yu, J., Wu, Y., & Balbuena, P. B.
(2016).
Response of Metal Sites toward Water Effects on Postcombustion CO2 Capture in Metal-Organic Frameworks. ACS Sustainable Chemistry & Engineering.
4(4), 2387-2394.
-
Leung, K., Soto, F., Hankins, K., Balbuena, P. B., & Harrison, K. L.
(2016).
Stability of Solid Electrolyte Interphase Components on Lithium Metal and Reactive Anode Material Surfaces. Journal of Physical Chemistry C.
120(12), 6302-6313.
-
Kamphaus, E. P., & Balbuena, P. B.
(2016).
Long-Chain Polysulfide Retention at the Cathode of Li-S Batteries. Journal of Physical Chemistry C.
120(8), 4296-4305.
-
Liu, Z., Bertolini, S., Balbuena, P. B., & Mukherjee, P. P.
(2016).
Li2S Film Formation on Lithium Anode Surface of Li-S batteries. ACS Applied Materials & Interfaces.
8(7), 4700-4708.
-
Praserthdam, S., & Balbuena, P. B.
(2016).
Effects of oxygen coverage, catalyst size, and core composition on Pt-alloy core-shell nanoparticles for oxygen reduction reaction. Catalysis Science and Technology.
6(13), 5168-5177.
-
Perez-Beltran, S., Ramirez-Caballero, G. E., & Balbuena, P. B.
(2016).
Ethylene Carbonate Reduction on Lithiated Surfaces of Hydroxylated Amorphous Silicon Dioxide. Journal of the Electrochemical Society.
163(10), A2197-A2202.
-
Ramos-Sanchez, G., Chen, G., Harutyunyan, A. R., & Balbuena, P. B.
(2016).
Theoretical and experimental investigations of the Li storage capacity in single-walled carbon nanotube bundles. RSC Advances.
6(33), 27260-27266.
-
Dysart, A. D., Burgos, J. C., Mistry, A., Chen, C., Liu, Z., Hong, C. N., ... Pol, V. G.
(2016).
Towards Next Generation Lithium-Sulfur Batteries: Non-Conventional Carbon Compartments/Sulfur Electrodes and Multi-Scale Analysis. Journal of the Electrochemical Society.
163(5), A730-A741.
-
Soto, F. A., Ma, Y., de la Hoz, J., Seminario, J. M., & Balbuena, P. B.
(2015).
Formation and Growth Mechanisms of Solid-Electrolyte lnterphase Layers in Rechargeable Batteries. CHEMISTRY OF MATERIALS.
27(23), 7990-8000.
-
Gomez-Ballesteros, J. L., Burgos, J. C., Lin, P. A., Sharma, R., & Balbuena, P. B.
(2015).
Nanocatalyst shape and composition during nucleation of single-walled carbon nanotubes. RSC Advances.
5(129), 106377-106386.
-
Camacho-Forero, L. E., Smith, T. W., Bertolini, S., & Balbuena, P. B.
(2015).
Reactivity at the Lithium-Metal Anode Surface of Lithium-Sulfur Batteries. Journal of Physical Chemistry C.
119(48), 26828-26839.
-
Ramos-Sanchez, G., Praserthdam, S., Godinez-Salomon, F., Barker, C., Moerbe, M., Calderon, H. A., ... Balbuena, P. B.
(2015).
Challenges of modelling real nanoparticles: Ni@Pt electrocatalysts for the oxygen reduction reaction. Physical Chemistry, Chemical Physics - PCCP.
17(42), 28286-28297.
-
Perez-Beltran, S., Ramirez-Caballero, G. E., & Balbuena, P. B.
(2015).
First-Principles Calculations of Lithiation of a Hydroxylated Surface of Amorphous Silicon Dioxide. Journal of Physical Chemistry C.
119(29), 16424-16431.
-
Ma, J., Habrioux, A., Luo, Y., Ramos-Sanchez, G., Calvillo, L., Granozzi, G., Balbuena, P. B., & Alonso-Vante, N.
(2015).
Electronic interaction between platinum nanoparticles and nitrogen-doped reduced graphene oxide: effect on the oxygen reduction reaction. Journal of Materials Chemistry A.
3(22), 11891-11904.
-
Gomez-Ballesteros, J. L., & Balbuena, P. B.
(2015).
Structure and dynamics of metallic and carburized catalytic Ni nanoparticles: effects on growth of single-walled carbon nanotubes. Physical Chemistry, Chemical Physics - PCCP.
17(22), 15056-15064.
-
Ma, Y., Martinez de la Hoz, J. M., Angarita, I., Berrio-Sanchez, J. M., Benitez, L., Seminario, J. M., ... Balbuena, P. B.
(2015).
Structure and Reactivity of Alucone-Coated Films on Si and Li(x)Si(y) Surfaces. ACS Applied Materials & Interfaces.
7(22), 11948-11955.
-
Liu, Z., Hubble, D., Balbuena, P. B., & Mukherjee, P. P.
(2015).
Adsorption of insoluble polysulfides Li2S(x) (x = 1, 2) on Li2S surfaces. Physical Chemistry, Chemical Physics - PCCP.
17(14), 9032-9039.
-
Rossi, D., Camacho-Forero, L. E., Ramos-Sanchez, G., Han, J. H., Cheon, J., Balbuena, P., & Son, D. H.
(2015).
Anisotropic Electron-Phonon Coupling in Colloidal Layered TiS2 Nanodiscs Observed via Coherent Acoustic Phonons. Journal of Physical Chemistry C.
119(13), 7436-7442.
-
de la Hoz, J., Soto, F. A., & Balbuena, P. B.
(2015).
Effect of the Electrolyte Composition on SEI Reactions at Si Anodes of Li-Ion Batteries. Journal of Physical Chemistry C.
119(13), 7060-7068.
-
Yu, J., & Balbuena, P. B.
(2015).
How Impurities Affect CO2 Capture in Metal-Organic Frameworks Modified with Different Functional Groups. ACS Sustainable Chemistry & Engineering.
3(1), 117-124.
-
de la Hoz, J., & Balbuena, P. B.
(2015).
Small-Molecule Activation Driven by Confinement Effects. ACS Catalysis.
5(1), 215-224.
-
Omichi, K., Ramos-Sanchez, G., Rao, R., Pierce, N., Chen, G., Balbuena, P. B., & Harutyunyan, A. R.
(2015).
Origin of Excess Irreversible Capacity in Lithium-Ion Batteries Based on Carbon Nanostructures. Journal of the Electrochemical Society.
162(10), A2106-A2115.
-
Gonzalez-Huerta, R. G., Ramos-Sanchez, G., & Balbuena, P. B.
(2014).
Oxygen evolution in Co-doped RuO2 and IrO2: Experimental and theoretical insights to diminish electrolysis overpotential. Journal of Power Sources.
268, 69-76.
-
Ramos-Sanchez, G., Albornoz, M., Yu, Y., Cheng, Z., Vasiraju, V., Vaddiraju, S., El Mellouhi, F., & Balbuena, P. B.
(2014).
Organic molecule-functionalized Zn3P2 nanowires for photochemical H2 production: DFT and experimental analyses. International Journal of Hydrogen Energy.
39(35), 19887-19898.
-
Picher, M., Lin, P. A., Gomez-Ballesteros, J. L., Balbuena, P. B., & Sharma, R.
(2014).
Nucleation of graphene and its conversion to single-walled carbon nanotubes. Nano Letters.
14(11), 6104-6108.
-
Javier, A., Li, D., Cruz, J., Binamira-Soriaga, E., Balbuena, P. B., & Soriaga, M. P.
(2014).
C-H activation and metalation at electrode surfaces: 2,3-dimethyl-1,4-dihydroxybenzene on Pd(pc) and Pd(111) studied by TLE, HREELS and DFT. Dalton Transactions.
43(39), 14798-14805.
-
Mera, H. A., Gomez-Ballesteros, J. L., & Balbuena, P. B.
(2014).
Structure and Dynamics of Carbon Dioxide, Nitrogen, Water, and Their Mixtures in Metal Organic Frameworks. Journal of Chemical & Engineering Data.
59(10), 2973-2981.
-
Benitez, L., Cristancho, D., Seminario, J. M., de la Hoz, J., & Balbuena, P. B.
(2014).
Electron transfer through solid-electrolyte-interphase layers formed on Si anodes of Li-ion batteries. Electrochimica Acta.
140, 250-257.
-
Martnez de la Hoz, J. M., & Balbuena, P. B.
(2014).
Reduction mechanisms of additives on Si anodes of Li-ion batteries. Physical Chemistry, Chemical Physics - PCCP.
16(32), 17091-17098.
-
Burgos, J. C., & Balbuena, P. B.
(2014).
Engineering preferential adsorption of single-walled carbon nanotubes on functionalized ST-cut surfaces of quartz. ACS Applied Materials & Interfaces.
6(15), 12665-12673.
-
Burgos, J. C., Jones, E., & Balbuena, P. B.
(2014).
Dynamics of Topological Defects in Single-Walled Carbon Nanotubes during Catalytic Growth. Journal of Physical Chemistry C.
118(9), 4808-4817.
-
Ramos-Sanchez, G., & Balbuena, P. B.
(2014).
CO adsorption on Pt clusters supported on graphite. Journal of Electroanalytical Chemistry.
716, 23-30.
-
Leung, K., Rempe, S. B., Foster, M. E., Ma, Y., del la Hoz, J., Sai, N. a., & Balbuena, P. B.
(2014).
Modeling Electrochemical Decomposition of Fluoroethylene Carbonate on Silicon Anode Surfaces in Lithium Ion Batteries. Journal of the Electrochemical Society.
161(3), A213-A221.
-
Ramos-Sanchez, G., Callejas-Tovar, A., Scanlon, L. G., & Balbuena, P. B.
(2014).
DFT analysis of Li intercalation mechanisms in the Fe-phthalocyanine cathode of Li-ion batteries. Physical Chemistry, Chemical Physics - PCCP.
16(2), 743-752.
-
Ma, Y., & Balbuena, P. B.
(2014).
DFT Study of Reduction Mechanisms of Ethylene Carbonate and Fluoroethylene Carbonate on Li+-Adsorbed Si Clusters. Journal of the Electrochemical Society.
161(8), E3097-E3109.
-
Weidner, J. W., Balbuena, P. B., Weber, A. Z., Meyers, J. P., & Subramanian, V.
(2014).
Mathematical Modeling of Electrochemical Systems at Multiple Scales. Journal of the Electrochemical Society.
161(8), Y9-Y9.
-
Martinez de la Hoz, J. M., Leung, K., & Balbuena, P. B.
(2013).
Reduction mechanisms of ethylene carbonate on si anodes of lithium-ion batteries: effects of degree of lithiation and nature of exposed surface. ACS Applied Materials & Interfaces.
5(24), 13457-13465.
-
Lu, W., Verdegaal, W. M., Yu, J., Balbuena, P. B., Jeong, H., & Zhou, H.
(2013).
Building multiple adsorption sites in porous polymer networks for carbon capture applications. Energy and Environmental Sciences.
6(12), 3559-3564.
-
Elizabeth Cervantes-Gaxiola, M., Arroyo-Albiter, M., Perez-Larios, A., Balbuena, P. B., & Espino-Valencia, J.
(2013).
Experimental and theoretical study of NiMoW, NiMo, and NiW sulfide catalysts supported on an Al-Ti-Mg mixed oxide during the hydrodesulfurization of dibenzothiophene. Fuel.
113, 733-743.
-
Ma, Y., Balbuena, P. B., Ball, S. C., O'Malley, R., Theobald, B., Izzo, E. L., Murthi, V. S., & Protsailo, L. V.
(2013).
Evolution of Structure and Activity of Alloy Electrocatalysts during Electrochemical Cycles: Combined Activity, Stability, and Modeling Analysis of PtIrCo(7:1:7) and Comparison with PtCo(1:1). Journal of Physical Chemistry C.
117(44), 23224-23234.
-
de la Hoz, J., Ramirez-Caballero, G. E., & Balbuena, P. B.
(2013).
Characterization of Electronic States inside Metallic Nanopores. Journal of Physical Chemistry C.
117(36), 18406-18413.
-
Ma, J., Habrioux, A., Morais, C., Lewera, A., Vogel, W., Verde-Gomez, Y., ... Alonso-Vante, N.
(2013).
Spectroelectrochemical Probing of the Strong Interaction between Platinum Nanoparticles and Graphitic Domains of Carbon. ACS Catalysis.
3(9), 1940-1950.
-
Callejas-Tovar, R., & Balbuena, P. B.
(2013).
Understanding Activity and Durability of Core/Shell Nanocatalysts for Fuel Cells. Lecture Notes in Energy.
9, 589-611.
-
Ramos-Sanchez, G., & Balbuena, P. B.
(2013).
Interactions of platinum clusters with a graphite substrate. Physical Chemistry, Chemical Physics - PCCP.
15(28), 11950-11959.
-
Callejas-Tovar, R., Diaz, C. A., de la Hoz, J., & Balbuena, P. B.
(2013).
Dealloying of platinum-based alloy catalysts: Kinetic Monte Carlo simulations. Electrochimica Acta.
101, 326-333.
-
Martnez de la Hoz, J. M., & Balbuena, P. B.
(2013).
Vibrational spectra of an RDX film over an aluminum substrate from molecular dynamics simulations and density functional theory. Journal of Molecular Modeling.
19(7), 2773-2778.
-
Jeon, J., Ma, Y., Mike, J. F., Shao, L., Balbuena, P. B., & Lutkenhaus, J. L.
(2013).
Oxidatively stable polyaniline:polyacid electrodes for electrochemical energy storage. Physical Chemistry, Chemical Physics - PCCP.
15(24), 9654-9662.
-
Gomez-Gualdron, D. A., Beetge, J. M., & Balbuena, P. B.
(2013).
Characterization of Metal Nanocatalyst State and Morphology during Simulated Single-Walled Carbon Nanotube Growth. Journal of Physical Chemistry C.
117(23), 12061-12070.
-
Gomez-Gualdron, D. A., & Balbuena, P. B.
(2013).
Characterization of carbon atomistic pathways during single-walled carbon nanotube growth on supported metal nanoparticles. Carbon.
57, 298-309.
-
Gomez-Gualdron, D. A., Beetge, J. M., Burgos, J. C., & Balbuena, P. B.
(2013).
Effects of Precursor Type on the CVD Growth of Single-Walled Carbon Nanotubes. Journal of Physical Chemistry C.
117(20), 10397-10409.
-
Li, J., Yu, J., Lu, W., Sun, L., Sculley, J., Balbuena, P. B., & Zhou, H.
(2013).
Porous materials with pre-designed single-molecule traps for CO selective adsorption. Nature Communications.
4(1), 1538.
-
Burgos, J. C., & Balbuena, P. B.
(2013).
Preferential Adsorption of Zigzag Single-Walled Carbon Nanotubes on the ST-Cut Surface of Quartz. Journal of Physical Chemistry C.
117(9), 4639-4646.
-
Yu, J., & Balbuena, P. B.
(2013).
Water Effects on Postcombustion CO2 Capture in Mg-MOF-74. Journal of Physical Chemistry C.
117(7), 3383-3388.
-
Martnez de la Hoz, J. M., & Balbuena, P. B.
(2013).
Local surface structure effect on reactivity of molecules confined between metallic surfaces. Physical Chemistry, Chemical Physics - PCCP.
15(5), 1647-1654.
-
Cabrales-Navarro, F. A., Gomez-Ballesteros, J. L., & Balbuena, P. B.
(2013).
Molecular dynamics simulations of metal-organic frameworks as membranes for gas mixtures separation. Journal of Membrane Science.
428, 241-250.
-
Javier, A., Kim, Y., Baricuatro, J. H., Balbuena, P. B., & Soriaga, M. P.
(2012).
The Structure of Benzoquinone Chemisorbed on Pd(111): Simulation of EC-STM Images and HREELS Spectra by Density Functional Theory. Electrocatalysis.
3(3-4), 353-359.
-
Cui, P., Ma, Y., Li, H., Zhao, B., Li, J., Cheng, P., Balbuena, P. B., & Zhou, H.
(2012).
Multipoint interactions enhanced CO2 uptake: a zeolite-like zinc-tetrazole framework with 24-nuclear zinc cages. Journal of the American Chemical Society.
134(46), 18892-18895.
-
Ma, Y., & Balbuena, P. B.
(2012).
Window effect on CO2/N2 selectivity in metal organic framework materials. CHEMICAL PHYSICS LETTERS.
552, 136-140.
-
Park, J., Li, J., Chen, Y., Yu, J., Yakovenko, A. A., Wang, Z. U., ... Zhou, H.
(2012).
A versatile metal-organic framework for carbon dioxide capture and cooperative catalysis. Chemical Communications.
48(80), 9995-9997.
-
Wriedt, M., Sculley, J. P., Yakovenko, A. A., Ma, Y., Halder, G. J., Balbuena, P. B., & Zhou, H.
(2012).
Low-energy selective capture of carbon dioxide by a pre-designed elastic single-molecule trap. Angewandte Chemie International Edition.
51(39), 9804-9808.
-
Callejas-Tovar, R., & Balbuena, P. B.
(2012).
Effect of Subsurface Vacancies on Oxygen Reduction Reaction Activity of Pt-Based Alloys. Journal of Physical Chemistry C.
116(27), 14414-14422.
-
Balbuena, P. B., Callejas-Tovar, R., Hirunsit, P., de la Hoz, J., Ma, Y., & Ramirez-Caballero, G. E.
(2012).
Evolution of Pt and Pt-Alloy Catalytic Surfaces Under Oxygen Reduction Reaction in Acid Medium. Topics in Catalysis.
55(5-6), 322-335.
-
Yu, J., Ma, Y., & Balbuena, P. B.
(2012).
Evaluation of the impact of H2O, O2, and SO2 on postcombustion CO2 capture in metal-organic frameworks. Langmuir.
28(21), 8064-8071.
-
Ramrez-Caballero, G., Martnez de la Hoz, J. M., & Balbuena, P. B.
(2012).
p-n Junction at the Interface between Metallic Systems. Journal of Physical Chemistry Letters.
3(7), 818-825.
-
Callejas-Tovar, R., Liao, W., de la Hoz, J., & Balbuena, P. B.
(2012).
Modeling oxidation of Pt-based alloy surfaces for fuel cell cathode electrocatalysts. Catalysis.
24, 323-357.
-
Ma, Y., Hernndez, L., Guadarrama-Prez, C., & Balbuena, P. B.
(2012).
Ethanol reforming on Co(0001) surfaces: a density functional theory study. Journal of Physical Chemistry A.
116(5), 1409-1416.
-
Gmez-Gualdrn, D. A., McKenzie, G. D., Alvarado, J., & Balbuena, P. B.
(2012).
Dynamic evolution of supported metal nanocatalyst/carbon structure during single-walled carbon nanotube growth. ACS Nano.
6(1), 720-735.
-
Callejas-Tovar, R., Liao, W., Mera, H., & Balbuena, P. B.
(2011).
Molecular Dynamics Simulations of Surface Oxidation on Pt and Pt/PtCo/Pt3Co Nanoparticles Supported over Carbon. Journal of Physical Chemistry C.
115(48), 23768-23777.
-
Callejas-Tovar, R., & Balbuena, P. B.
(2011).
Molecular dynamics simulations of surface oxide-water interactions on Pt(111) and Pt/PtCo/Pt3Co(111). Physical Chemistry, Chemical Physics - PCCP.
13(45), 20461-20470.
-
de la Hoz, J., & Balbuena, P. B.
(2011).
Geometric and Electronic Confinement Effects on Catalysis. Journal of Physical Chemistry C.
115(43), 21324-21333.
-
Li, J., Ma, Y., McCarthy, M. C., Sculley, J., Yu, J., Jeong, H., Balbuena, P. B., & Zhou, H.
(2011).
Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks. COORDINATION CHEMISTRY REVIEWS.
255(15-16), 1791-1823.
-
Alonso, P. R., Gargano, P. H., Bozzano, P. B., Ramirez-Caballero, G. E., Balbuena, P. B., & Rubiolo, G. H.
(2011).
Combined ab initio and experimental study of A2+L21 coherent equilibria in the Fe-Al-X (X = Ti, Nb, V) systems. Intermetallics.
19(8), 1157-1167.
-
Ramirez-Caballero, G. E., & Balbuena, P. B.
(2011).
Confinement-induced changes in magnetic behavior of a Ti monolayer on Pt. CHEMICAL PHYSICS LETTERS.
507(1-3), 117-121.
-
Yu, J., Balbuena, P. B., Budzien, J., & Leung, K.
(2011).
Hybrid DFT Functional-Based Static and Molecular Dynamics Studies of Excess Electron in Liquid Ethylene Carbonate. Journal of the Electrochemical Society.
158(4), A400-A410.
-
Burgos, J. C., Jones, E., & Balbuena, P. B.
(2011).
Effect of the Metal-Substrate Interaction Strength on the Growth of Single-Walled Carbon Nanotubes. Journal of Physical Chemistry C.
115(15), 7668-7675.
-
Callejas-Tovar, R., Liao, W., de la Hoz, J., & Balbuena, P. B.
(2011).
Molecular Dynamics Simulations of Surface Oxidation on Pt(111) and Pt/PtCo/Pt3Co(111). Journal of Physical Chemistry C.
115(10), 4104-4113.
-
Ramirez-Caballero, G. E., Mathkari, A., & Balbuena, P. B.
(2011).
Confinement-Induced Polymerization of Ethylene. Journal of Physical Chemistry C.
115(5), 2134-2139.
-
Gmez-Gualdrn, D. A., Zhao, J., & Balbuena, P. B.
(2011).
Nanocatalyst structure as a template to define chirality of nascent single-walled carbon nanotubes. Journal of Chemical Physics.
134(1), 014705.
-
Sitthisa, S., Sooknoi, T., Ma, Y., Balbuena, P. B., & Resasco, D. E.
(2011).
Kinetics and mechanism of hydrogenation of furfural on Cu/SiO2 catalysts. Journal of Catalysis.
277(1), 1-13.
-
Gomez-Gualdrn, D. A., Burgos, J. C., Yu, J., & Balbuena, P. B.
(2011).
Carbon nanotubes: engineering biomedical applications. Progress in Molecular Biology and Translational Science.
104, 175-245.
-
Gong, K., Chen, W., Sasaki, K., Su, D., Vukmirovic, M. B., Zhou, W., ... Adzic, R. R.
(2010).
Platinum-monolayer electrocatalysts Palladium interlayer on IrCo alloy core improves activity in oxygen-reduction reaction. Journal of Electroanalytical Chemistry.
649(1-2), 232-237.
-
Ma, Y., & Balbuena, P. B.
(2010).
Role of Iridium in Pt-based Alloy Catalysts for the ORR: Surface Adsorption and Stabilization Studies. Journal of the Electrochemical Society.
157(6), B959-B963.
-
Ramrez-Caballero, G. E., & Balbuena, P. B.
(2010).
Confinement effects on alloy reactivity. Physical Chemistry, Chemical Physics - PCCP.
12(39), 12466-12471.
-
de la Hoz, J., Leon-Quintero, D. F., Hirunsit, P., & Balbuena, P. B.
(2010).
Evolution of a Pt (111) surface at high oxygen coverage in acid medium. CHEMICAL PHYSICS LETTERS.
498(4-6), 328-333.
-
Ramirez-Caballero, G. E., Hirunsit, P., & Balbuena, P. B.
(2010).
Shell-anchor-core structures for enhanced stability and catalytic oxygen reduction activity. Journal of Chemical Physics.
133(13), 134705.
-
Javier, A., Li, D., Balbuena, P. B., & Soriaga, M. P.
(2010).
Density Functional Study of Benzoquinone Sulfonate Adsorbed on a Pd(111) Electrode Surface. Electrocatalysis.
1(2-3), 159-162.
-
Ritter, J. A., Pan, H., & Balbuena, P. B.
(2010).
Adsorption of binary gas mixtures in heterogeneous carbon predicted by density functional theory: on the formation of adsorption azeotropes. Langmuir.
26(17), 13968-13975.
-
Hirunsit, P., & Balbuena, P. B.
(2010).
Stability of Pt Monolayers on Ir-Co Cores with and without a Pd Interlayer. Journal of Physical Chemistry C.
114(30), 13055-13060.
-
Guadarrama-Perez, C., de la Hoz, J., & Balbuena, P. B.
(2010).
Theoretical Infrared and Terahertz Spectra of an RDX/Aluminum Complex. Journal of Physical Chemistry A.
114(29), 7815-7815.
-
Burgos, J. C., Reyna, H., Yakobson, B. I., & Balbuena, P. B.
(2010).
Interplay of Catalyst Size and Metal-Carbon Interactions on the Growth of Single-Walled Carbon Nanotubes. Journal of Physical Chemistry C.
114(15), 6952-6958.
-
Ramrez-Caballero, G. E., Ma, Y., Callejas-Tovar, R., & Balbuena, P. B.
(2010).
Surface segregation and stability of core-shell alloy catalysts for oxygen reduction in acid medium. Physical Chemistry, Chemical Physics - PCCP.
12(9), 2209-2218.
-
Ramirez-Caballero, G. E., & Balbuena, P. B.
(2010).
Dissolution-Resistant Core-Shell Materials for Acid Medium Oxygen Reduction Electrocatalysts. Journal of Physical Chemistry Letters.
1(4), 724-728.
-
Guadarrama-Prez, C., Martnez de La Hoz, J. M., & Balbuena, P. B.
(2010).
Theoretical infrared and terahertz spectra of an RDX/aluminum complex. Journal of Physical Chemistry A.
114(6), 2284-2292.
-
Ribas, M. A., Ding, F., Balbuena, P. B., & Yakobson, B. I.
(2009).
Nanotube nucleation versus carbon-catalyst adhesion--probed by molecular dynamics simulations. Journal of Chemical Physics.
131(22), 224501.
-
Hirunsit, P., & Balbuena, P. B.
(2009).
Effects of water and electric field on atomic oxygen adsorption on Pt-Co alloys. Surface Science.
603(21), 3239-3248.
-
Ramirez-Caballero, G. E., Balbuena, P. B., Alonso, P. R., Gargano, P. H., & Rubiolo, G. H.
(2009).
Carbon Adsorption and Absorption in the (111) L12 Fe3Al Surface. Journal of Physical Chemistry C.
113(42), 18321-18330.
-
Ramirez-Caballero, G. E., Burgos, J. C., & Balbuena, P. B.
(2009).
Growth of Carbon Structures on Stepped (211)Co Surfaces. Journal of Physical Chemistry C.
113(35), 15658-15666.
-
Gmez-Gualdrn, D. A., & Balbuena, P. B.
(2009).
Growth of chiral single-walled carbon nanotube caps in the presence of a cobalt cluster. Nanotechnology.
20(21), 215601-215601.
-
Ramirez-Caballero, G. E., & Balbuena, P. B.
(2009).
Effects of Confinement on Oxygen Adsorbed between Pt(111) Surfaces. Journal of Physical Chemistry C.
113(18), 7851-7856.
-
Scanlon, L. G., Feld, W. A., Balbuena, P. B., Sandi, G., Duan, X., Underwood, K. A., ... Tsao, M.
(2009).
Hydrogen storage based on physisorption. Journal of Physical Chemistry B.
113(14), 4708-4717.
-
Hirunsit, P., & Balbuena, P. B.
(2009).
Surface atomic distribution and water adsorption on Pt-Co alloys. Surface Science.
603(6), 912-920.
-
Gomez-Gualdron, D. A., & Balbuena, P. B.
(2009).
Effect of Metal Cluster-Cap Interactions on the Catalyzed Growth of Single-Wall Carbon Nanotubes. Journal of Physical Chemistry C.
113(2), 698-709.
-
Ma, Y., & Balbuena, P. B.
(2009).
Surface segregation in bimetallic Pt3M (M = Fe, Co, Ni) alloys with adsorbed oxygen. Surface Science.
603(2), 349-353.
-
Lamonte, K., Gmez Gualdrn, D. A., Cabrales-Navarro, F. A., Scanlon, L. G., Sandi, G., Feld, W., & Balbuena, P. B.
(2008).
Molecular dynamics simulations of H2 adsorption in tetramethyl ammonium lithium phthalocyanine crystalline structures. Journal of Physical Chemistry B.
112(49), 15775-15782.
-
Ma, Y., & Balbuena, P. B.
(2008).
Kinetic Model of Surface Segregation in Pt-Based Alloys. Journal of Chemical Theory and Computation.
4(12), 1991-1995.
-
Gmez-Gualdrn, D. A., & Balbuena, P. B.
(2008).
The role of cap chirality in the mechanism of growth of single-wall carbon nanotubes. Nanotechnology.
19(48), 485604-485604.
-
Callejas-Tovar, R., & Balbuena, P. B.
(2008).
Oxygen adsorption and surface segregation in (211) surfaces of Pt(shell)/M(core) and Pt3M (M = Co, Ir) alloys. Surface Science.
602(22), 3531-3539.
-
Balbuena, P. B., Blocker, W., Dudek, R. M., Cabrales-Navarro, F. A., & Hirunsit, P.
(2008).
Vibrational spectra of anhydrous and monohydrated caffeine and theophylline molecules and crystals. Journal of Physical Chemistry A.
112(41), 10210-10219.
-
Ma, Y., & Balbuena, P. B.
(2008).
Surface properties and dissolution trends of Pt3M alloys in the presence of adsorbates. Journal of Physical Chemistry C.
112(37), 14520-14528.
-
Zhao, J., & Balbuena, P. B.
(2008).
Effect of nanotube cap on the aromaticity of single-wall carbon nanotubes. Journal of Physical Chemistry C.
112(34), 13175-13180.
-
Hirunsit, P., & Balbuena, P. B.
(2008).
Addition reactions of alkyl and carboxyl radicals to vinylidene fluoride. Journal of Physical Chemistry A.
112(19), 4483-4489.
-
Ramirez-Caballero, G. E., & Balbuena, P. B.
(2008).
Surface segregation of core atoms in core-shell structures. CHEMICAL PHYSICS LETTERS.
456(1-3), 64-67.
-
Tarazona-Vasquez, F., & Balbuena, P. B.
(2008).
Pt(II) uptake by dendrimer outer pockets: 1. Solventless ligand exchange reaction. Journal of Physical Chemistry B.
112(14), 4172-4181.
-
Tarazona-Vasquez, F., & Balbuena, P. B.
(2008).
Pt(II) uptake by dendrimer outer pockets: 2. Solvent-mediated complexation. Journal of Physical Chemistry B.
112(14), 4182-4193.
-
Gu, Z., & Balbuena, P. B.
(2008).
Atomic oxygen absorption into Pt-based alloy subsurfaces. Journal of Physical Chemistry C.
112(13), 5057-5065.
-
Zhao, J., & Balbuena, P. B.
(2008).
Effect of nanotube length on the aromaticity of single-wall carbon nanotubes. Journal of Physical Chemistry C.
112(10), 3482-3488.
-
Ma, Y., & Balbuena, P. B.
(2008).
Pt surface segregation in bimetallic Pt3M alloys:: A density functional theory study. Surface Science.
602(1), 107-113.
-
Gu, Z., & Balbuena, P. B.
(2007).
Chemical environment effects on the atomic oxygen absorption into pt(111) subsurfaces. Journal of Physical Chemistry C.
111(46), 17388-17396.
-
Gualdron, D., & Balbuena, P. B.
(2007).
Classical molecular dynamics of clathrate-methane-water-kinetic inhibitor composite systems. Journal of Physical Chemistry C.
111(43), 15554-15564.
-
Calvo, S. R., & Balbuena, P. B.
(2007).
Theoretical analysis of reactivity on Pt(111) and Pt-Pd(111) alloys. Surface Science.
601(21), 4786-4792.
-
Hirunsit, P., & Balbuena, P. B.
(2007).
Effects of confinement on small water clusters structure and proton transport. Journal of Physical Chemistry A.
111(42), 10722-10731.
-
Ma, Y., & Balbuena, P. B.
(2007).
OOH dissociation on Pt clusters. CHEMICAL PHYSICS LETTERS.
447(4-6), 289-294.
-
Ma, Y., & Balbuena, P. B.
(2007).
Density functional theory approach for improving the catalytic activity of a biomimetic model based on the Fe-only hydrogenase active site. Journal of Electroanalytical Chemistry.
607(1-2), 3-9.
-
Aparicio-Martinez, S., & Balbuena, P. B.
(2007).
On the properties of aqueous amide solutions through classical molecular dynamics simulations. Molecular Simulation.
33(11), 925-938.
-
Gu, Z., & Balbuena, P. B.
(2007).
Absorption of atomic oxygen into subsurfaces of Pt(100) and Pt(111): Density functional theory study. Journal of Physical Chemistry C.
111(27), 9877-9883.
-
Ma, Y., & Balbuena, P. B.
(2007).
Designing oxygen reduction catalysts: Insights from metalloenzymes. CHEMICAL PHYSICS LETTERS.
440(1-3), 130-133.
-
Martinez-Limia, A., Zhao, J., & Balbuena, P. B.
(2007).
Molecular dynamics study of the initial stages of catalyzed single-wall carbon nanotubes growth: force field development. Journal of Molecular Modeling.
13(5), 595-600.
-
Ma, Y., & Balbuena, P. B.
(2007).
Catalytic activity tuning of a biomimetic HO-FeV=O oxidant for methane hydroxylation by substituents on aromatic rings: theoretical study. Journal of Physical Chemistry B.
111(10), 2711-2718.
-
Tarazona-Vasquez, F., & Balbuena, P. B.
(2007).
Dendrimer-tetrachloroplatinate precursor interactions. 1. Hydration of Pt(II) species and PAMAM outer pockets. Journal of Physical Chemistry A.
111(5), 932-944.
-
Tarazona-Vasquez, F., & Balbuena, P. B.
(2007).
Dendrimer-tetrachloroplatinate precursor interactions. 2. Noncovalent binding in PAMAM outer pockets. Journal of Physical Chemistry A.
111(5), 945-953.
-
Hirunsit, P., & Balbuena, P. B.
(2007).
Effects of confinement on water structure and dynamics: A molecular simulation study. Journal of Physical Chemistry C.
111(4), 1709-1715.
-
Balbuena, P. B., Saenz, L. R., Herrera, C., & Seminario, J. M.
(2007).
Chapter 1 Electrical characteristics of bulk-molecule interfaces. Theoretical and Computational Chemistry.
18, 1-33.
-
Zhang, Y., Scanlon, L. G., & Balbuena, P. B.
(2007).
Chapter 6 Hydrogen adsorption in corannulene-based materials. Theoretical and Computational Chemistry.
18, 127-166.
-
Gualdron, D., Aparicio-Martinez, S., & Balbuena, P. B.
(2007).
Computational studies of structure and dynamics of clathrate inhibitor monomers in solution. Industrial & Engineering Chemistry Research.
46(1), 131-142.
-
Calvo, S. R., & Balbuena, P. B.
(2007).
Density functional theory analysis of reactivity of PtxPdy alloy clusters. Surface Science.
601(1), 165-171.
-
Zhang, Y., Scanlon, L. G., Rottmayer, M. A., & Balbuena, P. B.
(2006).
Computational investigation of adsorption of molecular hydrogen on lithium-doped corannulene. Journal of Physical Chemistry B.
110(45), 22532-22541.
-
Saenz, L. R., Balbuena, P. B., & Seminario, J. M.
(2006).
Platinum testbeds: interaction with oxygen. Journal of Physical Chemistry A.
110(43), 11968-11974.
-
Balbuena, P. B., Calvo, S. R., Lamas, E. J., Salazar, P. F., & Seminario, J. M.
(2006).
Adsorption and dissociation of H2O2 on Pt and Pt-alloy clusters and surfaces. Journal of Physical Chemistry B.
110(35), 17452-17459.
-
Lamas, E. J., & Balbuena, P. B.
(2006).
Oxygen Reduction on Pd0.75Co0.25 (111) and Pt0.75Co0.25 (111) Surfaces: An ab Initio Comparative Study. Journal of Chemical Theory and Computation.
2(5), 1388-1394.
-
Gu, Z., & Balbuena, P. B.
(2006).
Dissolution of oxygen reduction electrocatalysts in an acidic environment: density functional theory study. Journal of Physical Chemistry A.
110(32), 9783-9787.
-
Lamas, E. J., & Balbuena, P. B.
(2006).
Molecular dynamics studies of a model polymercatalystcarbon interface. Electrochimica Acta.
51(26), 5904-5911.
-
Aparicio-Martnez, S., Hall, K. R., & Balbuena, P. B.
(2006).
Theoretical study on the properties of linear and cyclic amides in gas phase and water solution. Journal of Physical Chemistry A.
110(29), 9183-9193.
-
Scanlon, L. G., Balbuena, P. B., Zhang, Y., Sandi, G., Back, C. K., Feld, W. A., ... Riepenhoff, J. L.
(2006).
Investigation of corannulene for molecular hydrogen storage via computational chemistry and experimentation. Journal of Physical Chemistry B.
110(15), 7688-7694.
-
Yan, L., Balbuena, P. B., & Seminario, J. M.
(2006).
Perfluorobutane sulfonic acid hydration and interactions with O2 adsorbed on Pt3. Journal of Physical Chemistry A.
110(13), 4574-4581.
-
Zhao, J., & Balbuena, P. B.
(2006).
Structural and reactivity properties of finite length cap-ended single-wall carbon nanotubes. Journal of Physical Chemistry A.
110(8), 2771-2775.
-
Gu, Z., Wang, Y., & Balbuena, P. B.
(2006).
Does the decomposition of peroxydicarbonates and diacyl peroxides proceed in a stepwise or concerted pathway?. Journal of Physical Chemistry A.
110(7), 2448-2454.
-
Zhang, Y. C., Wang, Y. X., Scanlon, L. G., & Balbuena, P. B.
(2005).
Ab initio and classical molecular dynamics studies of the dilithium phthalocyanine/pyrite interfacial structure. Journal of the Electrochemical Society.
152(10), A1955-A1962.
-
Wang, Y., & Balbuena, P. B.
(2005).
Design of oxygen reduction bimetallic catalysts: ab-initio-derived thermodynamic guidelines. Journal of Physical Chemistry B.
109(40), 18902-18906.
-
Wang, Y., & Balbuena, P. B.
(2005).
Potential Energy Surface Profile of the Oxygen Reduction Reaction on a Pt Cluster: Adsorption and Decomposition of OOH and H2O2. Journal of Chemical Theory and Computation.
1(5), 935-943.
-
Wang, Y., & Balbuena, P. B.
(2005).
Ab initio molecular dynamics simulations of the oxygen reduction reaction on a Pt(111) surface in the presence of hydrated hydronium (H3O)(+)(H2O)2: direct or series pathway?. Journal of Physical Chemistry B.
109(31), 14896-14907.
-
Seminario, J. M., Agapito, L. A., Yan, L., & Balbuena, P. B.
(2005).
Density functional theory study of adsorption of OOH on Pt-based bimetallic clusters alloyed with Cr, Co, and Ni. CHEMICAL PHYSICS LETTERS.
410(4-6), 275-281.
-
Gu, Z. H., & Balbuena, P. B.
(2005).
Structural characterization of Pt nanoclusters deposited on graphite: Effects of substrate and surrounding medium. Catalysis Today.
105(1), 152-161.
-
Tarazona-Vasquez, F., & Balbuena, P. B.
(2005).
Complexation of Cu(II) Ions with the lowest generation poly(amido-amine)-OH dendrimers: a molecular simulation study. Journal of Physical Chemistry B.
109(25), 12480-12490.
-
Calvo, S. R., & Balbuena, P. B.
(2005).
Molecular dynamics studies of phonon spectra in mono- and bimetallic nanoclusters. Surface Science.
581(2-3), 213-224.
-
Wang, Y. X., & Balbuena, P. B.
(2005).
Theoretical studies on cosolvation of Li ion and solvent reductive decomposition in binary mixtures of aliphatic carbonates. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
102(5), 724-733.
-
Scanlon, L. G., Lucente, L. R., Feld, W. A., Sandi, G., Balbuena, P. B., Alonso, P. R., & Turner, A.
(2004).
Composite Cathode with Li2Pc. Journal of the Electrochemical Society.
151(9), a1338-a1343.
-
Tarazona-Vasquez, F., & Balbuena, P. B.
(2004).
Ab initio study of the lowest energy conformers and IR spectra of poly(amidoamine)-G0 dendrimers. Journal of Physical Chemistry B.
108(41), 15982-15991.
-
Wang, Y. X., & Balbuena, P. B.
(2004).
Combined ab initio quantum mechanics and classical molecular dynamics studies of polyphosphazene polymer electrolytes:: Competitive solvation of Li+ and LiCF3SO3. Journal of Physical Chemistry B.
108(40), 15694-15702.
-
Tarazona-Vasquez, F., & Balbuena, P. B.
(2004).
Complexation of the lowest generation poly(amidoamine)-NH2 dendrimers with metal ions, metal atoms, and Cu((II)) hydrates:: An ab initio study. Journal of Physical Chemistry B.
108(41), 15992-16001.
-
Calvo, S. R., LeBlanc, R. J., Williams, C. T., & Balbuena, P. B.
(2004).
Molecular dynamics simulations of cinchonidine-modified platinum in ethanol: comparisons with surface studies. Surface Science.
563(1-3), 57-73.
-
Balbuena, P. B., Altomare, D., Vadlamani, N., Bingi, S., Agapito, L. A., & Seminario, J. M.
(2004).
Adsorption of O, OH, and H2O on Pt-based bimetallic clusters alloyed with Co, Cr, and Ni. Journal of Physical Chemistry A.
108(30), 6378-6384.
-
Zhang, Y., Alonso, P. R., Martinez-Limia, A., Scanlon, L. G., & Balbuena, P. B.
(2004).
Crystalline Structure and Lithium-Ion Channel Formation in Self-Assembled Di-lithium Phthalocyanine: Theory and Experiments. Journal of Physical Chemistry B.
108(15), 4659-4668.
-
Wang, Y., & Balbuena, P. B.
(2004).
Roles of Proton and Electric Field in the Electroreduction of O2 on Pt(111) Surfaces: Results of an Ab-Initio Molecular Dynamics Study. Journal of Physical Chemistry B.
108(14), 4376-4384.
-
Gu, Z., Sand, G., & Balbuena, P. B.
(2004).
Molecular Dynamics Characterization of Polymer Confinement in Nanocomposite Catalytic Membranes. Journal of New Materials for Electrochemical Systems.
7(1), 7-12.
-
Mainardi, D. S., Calvo, S. R., Jansen, A., Lukkien, J. J., & Balbuena, P. B.
(2003).
Dynamic Monte Carlo simulations of O2 adsorption and reaction on Pt(111). CHEMICAL PHYSICS LETTERS.
382(5-6), 553-560.
-
Mainardi, D. S., & Balbuena, P. B.
(2003).
Hydrogen and Oxygen Adsorption on Rh n (n = 16) Clusters. Journal of Physical Chemistry A.
107(48), 10370-10380.
-
Balbuena, P. B., Altomare, D., Agapito, L., & Seminario, J. M.
(2003).
Theoretical analysis of oxygen adsorption on Pt-based clusters alloyed with Co, Ni, or Cr embedded in a Pt matrix. Journal of Physical Chemistry B.
107(49), 13671-13680.
-
Huang, S., Mainardi, D. S., & Balbuena, P. B.
(2003).
Structure and dynamics of graphite-supported bimetallic nanoclusters. Surface Science.
545(3), 163-179.
-
Lamas, E. J., & Balbuena, P. B.
(2003).
Adsorbate Effects on Structure and Shape of Supported Nanoclusters: A Molecular Dynamics Study. Journal of Physical Chemistry B.
107(42), 11682-11689.
-
Wang, Y., & Balbuena, P. B.
(2003).
Adsorption and 2-Dimensional Association of Lithium Alkyl Dicarbonates on the Graphite Surface through O-Li+ (arene) Interactions. Journal of Physical Chemistry B.
107(23), 5503-5510.
-
Li, T., & Balbuena, P. B.
(2003).
Oxygen reduction on a platinum cluster. CHEMICAL PHYSICS LETTERS.
367(3-4), 439-447.
-
Wang, Y., & Balbuena, P. B.
(2002).
Associations of Lithium Alkyl Dicarbonates through OLiO Interactions. Journal of Physical Chemistry A.
106(41), 9582-9594.
-
PING, S., & BALBUENA, P. B.
(2002).
Platinum nanoclusters on graphite substrates: a molecular dynamics study. Molecular Physics.
100(13), 2165-2174.
-
Huang, S., & Balbuena, P. B.
(2002).
Melting of Bimetallic CuNi Nanoclusters. Journal of Physical Chemistry B.
106(29), 7225-7236.
-
Wang, Y., & Balbuena, P. B.
(2002).
Theoretical Insights into the Reductive Decompositions of Propylene Carbonate and Vinylene Carbonate: Density Functional Theory Studies. Journal of Physical Chemistry B.
106(17), 4486-4495.
-
Wang, Y., Nakamura, S., Tasaki, K., & Balbuena, P. B.
(2002).
Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: how does vinylene carbonate play its role as an electrolyte additive?. Journal of the American Chemical Society.
124(16), 4408-4421.
-
Wang, Y., Nakamura, S., Ue, M., & Balbuena, P. B.
(2001).
Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: reduction mechanisms of ethylene carbonate. Journal of the American Chemical Society.
123(47), 11708-11718.
-
Wang, Y., & Balbuena, P. B.
(2001).
Associations of Alkyl Carbonates: Intermolecular CHO Interactions. Journal of Physical Chemistry A.
105(43), 9972-9982.
-
Li, T., & Balbuena, P. B.
(2001).
Computational Studies of the Interactions of Oxygen with Platinum Clusters. Journal of Physical Chemistry B.
105(41), 9943-9952.
-
Li, T., Wlaschin, A., & Balbuena, P. B.
(2001).
Theoretical Studies of Proton Transfer in Water and Model Polymer Electrolyte Systems. Industrial & Engineering Chemistry Research.
40(22), 4789-4800.
-
Derosa, P. A., Seminario, J. M., & Balbuena, P. B.
(2001).
Properties of small bimetallic Ni-Cu clusters. Journal of Physical Chemistry A.
105(33), 7917-7925.
-
Mrquez, A., & Balbuena, P. B.
(2001).
Molecular Dynamics Study of Graphite/Electrolyte Interfaces. Journal of the Electrochemical Society.
148(6), a624-a635.
-
Mainardi, D. S., & Balbuena, P. B.
(2001).
Monte Carlo Simulation of CuNi Nanoclusters: Surface Segregation Studies. Langmuir.
17(6), 2047-2050.
-
Li, T., & Balbuena, P. B.
(2000).
Theoretical studies of the reduction of ethylene carbonate. CHEMICAL PHYSICS LETTERS.
317(3-5), 421-429.
-
Coelho, L., Marchut, A., de Oliveira, J. V., & Balbuena, P. B.
(2000).
Theoretical Studies of Energetics and Diffusion of Aromatic Compounds in Supercritical Carbon Dioxide. Industrial & Engineering Chemistry Research.
39(1), 227-235.
-
Balbuena, P. B.
(1999).
An Eye for the Abstract. Science.
286(5439), 430-432.
-
Derosa, P. A., & Balbuena, P. B.
(1999).
A LatticeGas Model Study of Lithium Intercalation in Graphite. Journal of the Electrochemical Society.
146(10), 3630-3638.
-
Li, T., & Balbuena, P. B.
(1999).
Theoretical Studies of Lithium Perchlorate in Ethylene Carbonate, Propylene Carbonate, and Their Mixtures. Journal of the Electrochemical Society.
146(10), 3613-3622.
-
Pan, H., Ritter, J. A., & Balbuena, P. B.
(1999).
Binary Isosteric Heats of Adsorption in Carbon Predicted from Density Functional Theory. Langmuir.
15(13), 4570-4578.
-
Balbuena, P. B., Derosa, P. A., & Seminario, J. M.
(1999).
Density functional theory study of copper clusters. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
103(15), 2830-2840.
-
Balbuena, P. B., Wang, L., Li, T., & Derosa, P. A.
(1999).
Chapter 11 Ab initio and molecular dynamics studies of cationwater interactions. Theoretical and Computational Chemistry.
7(C), 431-469.
-
Mrquez, A., Vargas, A., & Balbuena, P. B.
(1998).
Computational Studies of Lithium Intercalation in Model Graphite in the Presence of Tetrahydrofuran. Journal of the Electrochemical Society.
145(10), 3328-3334.
-
Pan, H., Ritter, J. A., & Balbuena, P. B.
(1998).
Examination of the Approximations Used in Determining the Isosteric Heat of Adsorption from the ClausiusClapeyron Equation. Langmuir.
14(21), 6323-6327.
-
Balbuena, P. B., Johnston, K. P., Rossky, P. J., & Hyun, J. K.
(1998).
Aqueous ion transport properties and water reorientation dynamics from ambient to supercritical conditions. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
102(19), 3806-3814.
-
Pan, H., Ritter, J. A., & Balbuena, P. B.
(1998).
Isosteric Heats of Adsorption on Carbon Predicted by Density Functional Theory. Industrial & Engineering Chemistry Research.
37(3), 1159-1166.
-
Flanagin, L. W., Balbuena, P. B., Johnston, K. P., & Rossky, P. J.
(1997).
Ion Solvation in Supercritical Water Based on an Adsorption Analogy. Journal of Physical Chemistry B.
101(40), 7998-8005.
-
Johnston, K. P., Bennett, G. E., Balbuena, P. B., & Rossky, P. J.
(1996).
Continuum Electrostatics Model for Ion Solvation and Relative Acidity of HCl in Supercritical Water. Journal of the American Chemical Society.
118(28), 6746-6752.
-
Balbuena, P. B., & Seminario, J. M.
(1996).
DFT Study of Nickel: Towards the MD Simulation of the Nickel-Water Interface. Theoretical and Computational Chemistry.
4(C), 649-677.
-
Balbuena, P. B., Johnston, K. P., & Rossky, P. J.
(1996).
Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water. 1. Ion Solvation. The Journal of physical chemistry.
100(7), 2706-2715.
-
Balbuena, P. B., Johnston, K. P., & Rossky, P. J.
(1996).
Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water. 2. Relative Acidity of HCl. The Journal of physical chemistry.
100(7), 2716-2722.
-
Flanagin, L. W., Balbuena, P. B., Johnston, K. P., & Rossky, P. J.
(1995).
Temperature and Density Effects on an SN2 Reaction in Supercritical Water. The Journal of physical chemistry.
99(14), 5196-5205.
-
Balbuena, P. B., Johnston, K. P., & Rossky, P. J.
(1995).
Computer Simulation Study of an SN2 Reaction in Supercritical Water. The Journal of physical chemistry.
99(5), 1554-1565.
-
Balbuena, P. B., & Seminario, J. M.
(1995).
Density functional theory: Further applications. Theoretical and Computational Chemistry.
2(C), 383-401.
-
Balbuena, P. B., Johnston, K. P., & Rossky, P. J.
(1994).
Molecular simulation of a chemical reaction in supercritical water. Journal of the American Chemical Society.
116(6), 2689-2690.
-
Jiang, S., Gubbins, K. E., & Balbuena, P. B.
(1994).
Theory of Adsorption of Trace Components. The Journal of physical chemistry.
98(9), 2403-2411.
-
Balbuena, P. B., & Gubbins, K. E.
(1994).
The effect of pore geometry on adsorption behavior. Studies in Surface Science and Catalysis.
87(C), 41-50.
-
Balbuena, P. B., & Gubbins, K. E.
(1993).
Theoretical interpretation of adsorption behavior of simple fluids in slit pores. Langmuir.
9(7), 1801-1814.
-
Jiang, S., Rhykerd, C. L., Balbuena, P. B., Pozhar, L. A., & Gubbina, K. E.
(1993).
Adsorption and Diffusion of Methane in Carbon Pores at Low Temperatures. Studies in Surface Science and Catalysis.
80(C), 301-308.
-
Balbuena, P. B., Campanella, E. A., & Gribaudo, L. M.
(1993).
Correlation of Solubilities of Caffeine in Supercritical Solvents Using a Lattice Model. Journal of Chemical Engineering of Japan.
26(3), 323-325.
-
Balbuena, P. B., Berry, D., & Gubbins, K. E.
(1993).
Solvation pressures for simple fluids in micropores. The Journal of physical chemistry.
97(4), 937-943.
-
Balbuena, P. B., Lastoskie, C., Gubbins, K. E., & Quirke, N.
(1993).
Theoretical Interpretation and Classification of Adsorption Isotherms for Simple Fluids. Studies in Surface Science and Catalysis.
80(C), 27-34.
-
Balbuena, P. B., & Gubbins, K. E.
(1992).
Classification of adsorption behavior: simple fluids in pores of slit-shaped geometry. Fluid Phase Equilibria.
76(C), 21-35.
-
Balbuena, P. B., Ginzberg, B., & Kurlat, D.
(1992).
Correlation of Experimental Phase Equilibria in a 5-Component Microemulsion System with a Phenomenological Model. Physics and Chemistry of Liquids.
24(3), 193-198.
-
Balbuena, P., Campanella, E., & Gribaudo, L.
(1991).
Supercritical phase behaviour: Description of the solubility of binary solid mixtures in a supercritical solvent with a lattice gas model. Fluid Phase Equilibria.
62(3), 225-238.
-
Balbuena, P., & Dawson, K. A.
(1988).
Extended Ising model. Physical Review B (Condensed Matter).
38(16), 11432-11443.
-
Balbuena, P. B., & McQuarrie, D. A.
(1988).
Second virial coefficients of molecules absorbed in spherical cavities and slitlike micropores. The Journal of physical chemistry.
92(14), 4165-4171.
-
Balbuena, P., Borzi, C., & Widom, B.
(1986).
Phase equilibria in a model microemulsion. Physica A: Statistical Mechanics and its Applications.
138(1-2), 55-75.
-
Balbuena, P. B., Beltran, S. P., Kuai, D., Marshall, S., & Seminario, J. M.
(Invited) Understanding Macroscopic Battery Degradation Observations through Ab Initio Theory, Atomistic and Coarse-Grained Simulations, and Experiments. ECS Meeting Abstracts.
MA2024-02(26), 2097-2097.
-
Yoo, R., Ngozichukwu, B., Yesudoss, D. K., Lai, H., Arole, K., Green, M. J., Balbuena, P. B., & Djire, A.
Vibrational Property Tuning of MXenes Revealed by Sublattice N Reactivity in Polar and Nonpolar Solvents. Journal of the American Chemical Society.
-
Perez-Beltran, S., Kuai, D., & Balbuena, P. B.
(2024).
SEI Formation and Lithium-Ion Electrodeposition Dynamics in Lithium Metal Batteries via First-Principles Kinetic Monte Carlo Modeling. ACS Energy Letters.
9(11), 5268-5278.
-
book
-
Balbuena, P. B., Wang, Y., Lamas, E. J., Calvo, S. R., Agapito, L. A., & Seminario, J. M.
(2009).
Reactivity of Bimetallic Nanoclusters Toward the Oxygen Reduction in Acid Medium. Ed. 113.
Springer Nature.
-
Balbuena, P. B., & Seminario, J. M.
(2007).
Preface. Ed. 18.
Elsevier.
-
Balbuena, P. B., & Seminario, J. M.
(1999).
Preface. Ed. 7.
Elsevier.
-
Balbuena, P. B., Wang, Y., Lamas, E. J., Calvo, S. R., Agapito, L. A., & Seminario, J. M.
(2009).
Reactivity of Bimetallic Nanoclusters Toward the Oxygen Reduction in Acid Medium. Ed. 113.
Springer Nature.
-
chapter
-
Soto, F. A., Galvez-Aranda, D. E., Seminario, J. M., & Balbuena, P. B.
(2021).
Computational studies for understanding and developing silicon anodes. LITHIUM-ION BATTERIES ENABLED BY SILICON ANODES.
(pp. 169-201).
Institution of Engineering and Technology (IET).
-
Zschornak, M., Meutzner, F., Lueck, J., Latz, A., Leisegang, T., Hanzig, J., ... Balbuena, P. B.
(2019).
Fundamental principles of battery design. ELECTROCHEMICAL STORAGE MATERIALS: FROM CRYSTALLOGRAPHY TO MANUFACTURING TECHNOLOGY.
(pp. 17-39).
DE GRUYTER.
-
Ramos-Sanchez, G., Dang, N., & Balbuena, P. B.
(2016).
Multi-scale Simulation Study of Pt-Alloys Degradation for Fuel Cells Applications. Green Energy and Technology.
PHYSICAL MULTISCALE MODELING AND NUMERICAL SIMULATION OF ELECTROCHEMICAL DEVICES FOR ENERGY CONVERSION AND STORAGE: FROM THEORY TO ENGINEERING TO PRACTICE.
(pp. 37-59).
Springer Nature.
-
Gomez-Ballesteros, J. L., Callejas-Tovar, A., Coelho, L., & Balbuena, P. B.
(2014).
Molecular Dynamics Studies of Graphite Exfoliation Using Supercritical CO2. Challenges and Advances in Computational Chemistry and Physics.
DESIGN AND APPLICATIONS OF NANOMATERIALS FOR SENSORS.
(pp. 171-183).
Springer Nature.
-
Balbuena, P. B., Calvo, S. R., Callejas-Tovar, R., Gu, Z., Ramirez-Caballero, G. E., Hirunsit, P., & Ma, Y.
(2010).
Challenges in the Design of Active and Durable Alloy Nanocatalysts for Fuel Cells. THEORY AND EXPERIMENT IN ELECTROCATALYSIS.
(pp. 351-396).
Springer Nature.
-
Balbuena, P. B., Saenz, L. R., Herrera, C., & Seminario, J. M.
(2007).
Electrical Characteristics of Bulk-Molecule Interfaces. Theoretical and Computational Chemistry.
NANOMATERIALS: DESIGN AND SIMULATION.
(pp. 1-33).
-
Zhang, Y., Scanlon, L. G., & Balbuena, P. B.
(2007).
Hydrogen Adsorption in Corannulene-based Materials. Theoretical and Computational Chemistry.
NANOMATERIALS: DESIGN AND SIMULATION.
(pp. 127-166).
-
Balbuena, P. B., & Seminario, J. M.
(2007).
Nanomaterials: Design and Simulation Preface. Theoretical and Computational Chemistry.
NANOMATERIALS: DESIGN AND SIMULATION.
(pp. VII-VII).
-
Soto, F. A., Galvez-Aranda, D. E., Seminario, J. M., & Balbuena, P. B.
(2021).
Computational studies for understanding and developing silicon anodes. LITHIUM-ION BATTERIES ENABLED BY SILICON ANODES.
(pp. 169-201).
Institution of Engineering and Technology (IET).
-
conference paper
-
Lin, P. A., Picher, M., Ballesteros, J., Balbuena, P., & Sharma, R.
(2014).
Atomic Resolution Single Walled Carbon Nanotube Nucleation Steps on Faceted Catalyst Particle Reveal Potential for Chirality Control. Microscopy and Microanalysis.
1758-1759.
-
Balbuena, P. B., de la Hoz, J., & Ma, Y.
(2014).
Modeling solid-electrolyte interfacial reactions on Si anodes of Li-ion batteries. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Balbuena, P. B.
(2014).
Electrolyte Materials - Issues and Challenges. AIP Conference Proceedings.
82-97.
-
Leung, K., Rempe, S. B., Foster, M. E., Ma, Y., del la Hoz, J., Sai, N. a., & Balbuena, P. B.
(2014).
Modeling electrochemical decomposition of fluoroethylene carbonate on silicon anode surfaces in lithium ion batteries. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Balbuena, P. B., Martinez de la Hoz, J. M., & Ma, Y.
(2014).
Reduction mechanisms of organic solvents and additives on Si anodes: Effects of degree of lithiation and nature of exposed surface. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Benitez, L. E., de la Hoz, J., Balbuena, P. B., & Seminario, J. M.
(2014).
Electron transport study through SEI layer formed on Si anodes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Guadalupe, R., & Balbuena, P. B.
(2013).
Li intercalation capacity of Fe-phthalocyanine. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Ramos-Sanchez, G., de la Hoz, J. M., Dang, N., & Balbuena, P. B.
(2013).
Nanoporous metal catalysts: Synthesis, activity, and stability. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Balbuena, P. B., de la Hoz, J., & Ma, Y.
(2013).
Solvent reduction on Si anodes of Li-ion batteries. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Balbuena, P. B., Ramos-Sanchez, G., & de la Hoz, J.
(2013).
Computational analyses of nanostructured materials reactivity. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Jeon, J., Ma, Y., Mike, J. F., Shao, L., Balbuena, P. B., & Lutkenhaus, J. L.
(2013).
Oxidatively stable and water-processable polyaniline: Poly(2-acrylamido-2-methylpropane sulfonic acid) complexes for electrochemical energy storage. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Callejas-Tovar, R., & Balbuena, P. B.
(2011).
Molecular simulations of the oxidation of platinum-based alloy catalysts for fuel cells
-
Martinez-De La Hoz, J. M., & Balbuena, P. B.
(2010).
Evolution of the Pt (111) surface under the presence of oxygen, chlorine and hydronium species
-
Callejas-Tovar, R., & Balbuena, P. B.
(2010).
Stability studies of platinum-based alloy catalysts for fuel cells using kinetic Monte Carlo simulations
-
Scanlon, L. G., Lucente, L. R., Lawson, M. F., Lawson, J. W., Fellner, J. P., Feld, W. A., ... Xiao, H.
(2010).
LOW ENERGY OF ACTIVATION LITHIUM-ION CONDUCTING CHANNEL. ECS Transactions.
163-167.
-
Sultan, A. S., Balbuena, P. B., Hill, A. D., & Nasr-El-Din, H. A.
(2009).
Ab initio and molecular dynamic simulation of betaine viscoelastic surfactants behavior in presence of ferricchloride ions and its influence on stimulation treatment. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Alonso, P. R., Gargano, P. H., Ramirez-Caballero, G. E., Balbuena, P. B., & Rubiolo, G. H.
(2009).
First principles calculation of L21+A2 coherent equilibria in the Fe-Al-Ti system. Physica B: Condensed Matter.
2845-2847.
-
Ma, Y., & Balbuena, P. B.
(2009).
Surface Adsorption and Stabilization Effect of Iridium in Pt-based Alloy Catalysts for PEM Fuel Cell Cathodes. ECS Transactions.
1037-1044.
-
Martinez De La Hoz, J. M., Tovar, R. C., & Balbuena, P. B.
(2009).
Size effect on the stability of Cu-Ag nanoalloys. Molecular Simulation.
785-794.
-
Sultan, A. S., Balbuena, P. B., Hill, A. D., & Nasr-El-Din, H. A.
(2009).
Theoretical Study on the Properties of Cationic, Amidoamine Oxide and Betaine Viscoelastic Diverting Surfactants in Gas and Water Solution. Proceedings - SPE International Symposium on Oilfield Chemistry.
978-984.
-
Sultan, A. S., Balbuena, P. B., Hill, A. D., & Nasr-El-Din, H. A.
(2009).
ab initio and Molecular Simulation Studies of Organic and Inorganic Counterions' Effect on Anionic Viscoelastic Surfactant. Proceedings - SPE International Symposium on Oilfield Chemistry.
913-921.
-
Sultan, A. S., Balbuena, P. B., Nasr-El-Din, H. A., & Hill, A. D.
(2009).
Ab initio study of hydration and binding energies for Mx+(H2O)n.mH2O clusters (M=Ca2+, Mg2+, Na+, n=1-9, m=1-12) in carbonate reservoirs. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Sultan, A. S., Nasr-El-Din, H. A., Balbuena, P. B., & Hill, A. D.
(2009).
GEOC 74-Theoretical evidence of formation damage due to interaction between tetrachloroferrate and cationic viscoelastic surfactants in enhanced oil recovery. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Sultan, A., Balbuena, P. B., Hill, A. D., & Nasr-El-Din, H. A.
(2008).
Ab initio and molecular simulation of viscoelastic surfactants solutions: Effect of counter ions
-
Gomez-Gualdron, D. A., & Balbuena, P. B.
(2008).
Catalyzed growth of nascent caps of single-wall carbon nanotubes of various chiralities
-
Balbuena, P. B., Ma, Y., Ramirez-Caballero, G., & Callejas-Tovar, J. R.
(2008).
COMP 229-Surface segregation in nanoalloys under reaction conditions. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Tarazona-Vasquez, F., & Balbuena, P. B.
(2007).
Pt(II) metal complex uptake by PAMAM dendrimers: A computational study. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
718-718.
-
Balbuena, P. B.
(2007).
Reactivity and stability against dissolution of bimetallic nanocatalysts. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
288-288.
-
Gualdron, D., & Balbuena, P.
(2007).
Classical molecular dynamics on composite systems of clathrate-methane-water-kinetic inhibitor. 97-101.
-
Lamas, E. J., & Balbuena, P. B.
(2006).
Ab initio and MD studies of the catalyst - Nafion interfacial region in Pem fuel cells
-
Balbuena, P. B., Zhao, J., Huang, S., Wang, Y., Sakulchaicharoen, N., & Resasco, D. E.
(2006).
Role of the catalyst in the growth of single-wall carbon nanotubes. Journal of Nanoscience and Nanotechnology.
1247-1258.
-
Caballero, G., & Balbuena, P. B.
(2006).
Surface segregation phenomena in Pt-Pd nanoparticles: dependence on nanocluster size. Molecular Simulation.
297-303.
-
Calvo, S., Mainardi, D. S., Jansen, A., Lukkien, J. J., & Balbuena, P. B.
(2005).
Test of a mechanism for O
2 electroreduction on Pt (111) via dynamic Monte Carlo simulations. 239-249.
-
Calvo, S. R., & Balbuena, P. B.
(2005).
Dft studies of the decomposition of the radical Ooh on Pt-based clusters and surfaces. 11525.
-
Zhao, J., & Balbuena, P. B.
(2005).
Effects of substrate, temperature, and pressure on catalyzed Swnt growth stages. 13983.
-
Zhang, Y., Scanlon, L. G., & Balbuena, P. B.
(2005).
Hydrogen adsorption in self-assembled LI-doped corannulene. 2340.
-
Scanlon, L. G., Rottmayer, M. A., Balbuena, P. B., Zhang, Y., Sandi, G., Feld, W. A., & Mack, J.
(2005).
Investigation of corannulene as molecular system for hydrogen storage. 10670.
-
Zhang, Y., Scanlon, L. G., & Balbuena, P. B.
(2005).
Lithium-ion conducting channels for solid state lithium ion batteries. 1450.
-
Tarazona-Vasquez, F., & Balbuena, P. B.
(2005).
Structure and dynamics of dendrimer encapsulated nanoparticles in aqueous solutions. 1510.
-
Lamas, E. J., & Balbuena, P. B.
(2005).
Theoretical studies of oxygen reduction intermediates on Pt - Co alloys. 11523.
-
Gu, Z., Wang, Y., & Balbuena, P. B.
(2005).
Theoretical study of the decomposition mechanism of a free radical initiator and solvent effects on the reaction. 9602.
-
Balbuena, P. B., Wang, Y., Calvo, S. R., Agapito, L. A., Yan, L., & Seminario, J. M.
(2005).
Thermodynamic guidelines for determining efficient oxygen-reduction catalysts. 10625.
-
Tarazona-Vasquez, F., & Balbuena, P. B.
(2005).
Pt(II) complexation and nanoparticle cluster formation in poly(amidoamine) G2-OH dendrimers. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
U2974-U2974.
-
Zhao, J., Martinez-Limia, A., & Balbuena, P. B.
(2005).
Understanding catalysed growth of single-wall carbon nanotubes. Nanotechnology.
S575-S581.
-
Balbuena, P. B., Lamas, E. J., & Wang, Y. X.
(2005).
Molecular modeling studies of polymer electrolytes for power sources. Electrochimica Acta.
3788-3795.
-
Zhang, Y., Scanlon, L. G., & Balbuena, P. B.
(2005).
Hydrogen adsorption in self-assembled LI-doped corannulene
-
Scanlon, L. G., Rottmayer, M. A., Balbuena, P. B., Zhang, Y., Sandi, G., Feld, W. A., & Mack, J.
(2005).
Investigation of corannulene as molecular system for hydrogen storage
-
Lamas, E. J., & Balbuena, P. B.
(2005).
Theoretical studies of oxygen reduction intermediates on Pt-Co alloys
-
Zhang, Y. C., Scanlon, L. G., & Balbuena, P. B.
(2004).
Computational study of the structure of di-lithium phthalocyanine/pyrite interface. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
U519-U520.
-
Mainardi, D. S., & Balbuena, P. B.
(2001).
Surface segregation in bimetallic nanoclusters: Geometric and thermodynamic effects. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
580-591.
-
Pitakbunkate, T., Balbuena, P. B., Moridis, G. J., & Blasingame, T. A.
Effect of Confinement on PVT Properties of Hydrocarbons in Shale Reservoirs. 1386-1401.
-
Pitakbunkate, T., Balbuena, P. B., Moridis, G. J., & Blasingame, T. A.
Effect of Confinement on Pressure/Volume/Temperature Properties of Hydrocarbons in Shale Reservoirs. SPE JOURNAL.
621-634.
-
Lin, P. A., Picher, M., Ballesteros, J., Balbuena, P., & Sharma, R.
(2014).
Atomic Resolution Single Walled Carbon Nanotube Nucleation Steps on Faceted Catalyst Particle Reveal Potential for Chirality Control. Microscopy and Microanalysis.
1758-1759.
-
institutional repository document
-
Xu, Y., Jia, H., Gao, P., Galvez-Aranda, D. E., Beltran, S. P., Cao, X., ... Wang, C.
(2023).
Direct in-situ measurement of electrical properties of solid electrolyte interphase on lithium metal anode
-
Hu, Q., Kuai, D., Park, H., Clark, H., Balbuena, P. B., Kwon, J., & Wu, H.
(2023).
Advancing Glycan Analysis: A New Platform Integrating SERS, Boronic Acids, and Machine Learning Algorithms
-
Xu, Y., Jia, H., Gao, P., Galvez-Aranda, D. E., Beltran, S. P., Cao, X., ... Wang, C.
(2023).
Direct in-situ measurement of electrical properties of solid electrolyte interphase on lithium metal anode
Research
principal investigator on
- Collaborative Proposal: Bimetallic Oxyhydroxide Surfaces for Highly Active and Stable Acidic Oxygen Evolution Electrocatalysts awarded by Directorate for Engineering - (Arlington, Virginia, United States) 2020 - 2023
- Identification of Efficient and Stable Solid-Solid Electrochemical Interfaces for Li-S Batteries awarded by United States Department of Energy - (Washington D.C., District of Columbia, United States) 2017 - 2021
- Design of Novel Catalysts and Processes for CO2 Conversion from Micro- to Macroscale awarded by Qatar National Research Fund - (Doha, Qatar) 2015 - 2021
- Roles of Carburization and Oxidation on Transition-Metal Catalyzed Surface Reactions awarded by United States Department of Energy - (Washington D.C., District of Columbia, United States) 2018 - 2020
- Understanding and Strategies for Controlled Interfacial Phenomena in Lithium-Ion Batteries and Beyond awarded by United States Department of Energy - (Washington D.C., District of Columbia, United States) 2016 - 2020
- Addressing Internal Shuttle Effect: Electrolyte Design and Cathode Morphology Evolution in Li-S Batteries awarded by United States Department of Energy - (Washington D.C., District of Columbia, United States) 2014 - 2018
- Modeling Catalyzed Growth of Single-Wall Carbon Nanotubes awarded by United States Department of Energy - (Washington D.C., District of Columbia, United States) 2006 - 2018
co-principal investigator on
Teaching
teaching activities
- CHEM491 Research Instructor
- CHEM691 Research Instructor
- CHEN354 Chem Engr Thermo Ii Instructor
- CHEN485 Directed Studies Instructor
- CHEN491 Hnr-research Instructor
- CHEN623 App Of Thermo To Ch E Instructor
- CHEN684 Professional Internship: In-ab Instructor
- CHEN685 Directed Studies Instructor
- CHEN689 Sptp: Statistical Thermo Instructor
- CHEN691 Research Instructor
- CHEN691 Research Instructor
- MSEN691 Research Instructor
Works By Students
chaired theses and dissertations
-
Angarita Gomez, Maria Stefany (2022-06). Dynamics and Mechanisms of Ion Transport Through Liquid and Amorphous Phases of Lithium Metal Batteries.
-
Badreldin, Ahmed Sherif El Sayed Mohamed (2023-05). Direct Seawater Electrolysis Towards Near-Neutral pH Green Hydrogen Production.
-
Bertolini Da Silva Oliveira, Samuel (2018-07). Mechanism of Solid Electrolyte Interphase Formation on Lithium Anodes Studied by Molecular Dynamics Simulations.
-
Burgos Beltran, Juan Carlos (2014-11). Elucidating Nucleation and Growth Behavior of Single-Walled Carbon Nanotubes obtained via Catalyzed Synthesis.
-
Callejas-Tovar, Juan (2012-10). Surface Oxidation and Dissolution of Metal Nanocatalysts in Acid Medium.
-
Calvo, Sergio Rafael (2009-05). Reactivity and stability of platinum and platinum alloy catalysts toward the oxygen reduction reaction.
-
Camacho Forero, Luis Eduardo (2019-10). Understanding Solid-Electrolyte Interphase Formation at the Lithium Metal Anode of Lithium-Sulfur Batteries.
-
Carvajal Diaz, Mauricio (2021-12). Catalytic Reactivity and Surface Interactions During Early Stages of Single-Walled Carbon Nanotube Formation.
-
Gomez Ballesteros, Jose Leonardo (2017-04). Evolution of Nanocatalyst Structure and Composition during Chemical Vapor Deposition Synthesis of Single-Walled Carbon Nanotubes.
-
Gomez Gualdron, Diego Armando 1983- (2012-10). Understanding the Nanotube Growth Mechanism: A Strategy to Control Nanotube Chirality during Chemical Vapor Deposition Synthesis.
-
Gu, Zhihui (2009-05). Dissolution of oxygen reduction electrocatalysts in acidic environment.
-
Hankins, Kie Scott (2022-04). Reactivity, Morphology, and Solvation Phenomena Over Electrode Interfaces in Battery Systems.
-
Hirunsit, Pussana (2009-05). Effects of confinement on water structure and dynamics and on proton transport: a molecular simulation study.
-
Hirunsit, Pussana (2011-10). Oxygen Reduction Reaction on Dispersed and Core-Shell Metal Alloy Catalysts: Density Functional Theory Studies.
-
Javier, Alnald Caintic (2013-08). Integrating Experiment and Theory in Electrochemical Surface Science: Studies on the Molecular Adsorption on Noble-Metal Electrode Surfaces by Density Functional Theory, Electron Spectroscopy, and Electrochemistry.
-
Kamphaus, Ethan Phillip (2021-03). Physical, Chemical, and Reactivity Behavior of Materials and Processes of Lithium Sulfur Batteries.
-
Kamphaus, Ethan Phillip (2021-03). Physical, Chemical, and Reactivity Behavior of Materials and Processes of Lithium Sulfur Batteries.
-
Lamas, Eduardo J. (2007-09). Theoretical studies of transition metal surfaces as electrocatalysts for oxygen electroreduction.
-
Lamonte, Kevin Anthony (2009-05). Modeling H2 adsorption in carbon-based structures.
-
Martinez De La Hoz, Julibeth Milena (2014-10). Enhanced Catalytic Activities of Nanostructured Materials.
-
Perez Beltran, Saul (2021-07). New Insights on Lithum/Sulfur Battery Materials: A Theoretical Approach From Atomistic Modeling.
-
Praserthdam, Supareak (2018-06). Computational Study of Reactive and Coke-Resistant Catalysts for the Dry Reforming Reaction of Methane.
-
Praserthdam, Supareak (2018-08). Computational Study of Reactive and Coke-Resistant Catalysts for the Dry Reforming Reaction of Methane.
-
Rahmani Didar, Behnaz (2019-03). Catalytic Reactivity of Copper Surfaces in the Synthesis of Carbon Nanostructures.
-
Ramirez Caballero, Gustavo (2012-02). Nanoscale Confinement Effects between Thin Metallic Surfaces: Fundamentals and Potential Applications.
-
Smith, Taylor William (2015-11). Effects of Electrolyte Composition and Polysulfide Species on the Reactivity of Lithium Anodes in Lithium-Sulfur Batteries.
-
Tarazona Vasquez, Francisco (2009-05). Computational study of the complexation of metal ion precursors in dendritic polymers.
-
Yu, Jiamei (2013-03). Computational Evaluation of Metal-Organic Frameworks for CO2 Capture.
-
Zhang, Yingchun (2009-06). Computational study of the transport mechanisms of molecules and ions in solid materials.
-
Zhao, Jin (2010-01). Computational Study of Catalyzed Growth of Single Wall Carbon Nanotubes.
Background
education and training
awards and honors
- University Distinguished Professor, conferred by Texas A&M University - (College Station, Texas, United States), 2023
- AAAS Fellow, conferred by American Association For The Advancement of Science - (Washington D.C., District of Columbia, United States), 2013
- Faculty Early Career Development (CAREER) Program, conferred by National Science Foundation - (Arlington, Virginia, United States), 1999
Contact
first name
- Perla
has last name
- Balbuena
mailing address
-
Texas A&M University
Chemical Engineering
3122 TAMU
College Station, TX 77843-3122
USA
Other
In the News
- Designing A Better Battery News Release
- balbuena@tamu.edu