Robust MetalOrganic Framework with An Octatopic Ligand for Gas Adsorption and Separation: Combined Characterization by Experiments and Molecular Simulation Academic Article uri icon


  • A newly designed octatopic carboxylate ligand, tetrakis[(3,5- dicarboxyphenyl)oxamethyl]methane (TDM 8-) has been used to connect a dicopper paddlewheel building unit affording a metal-organic framework (MOF), Cu 4(H 2O) 4(TDM)xS (PCN-26xS, S represents noncoordinated solvent molecules, PCN = porous coordination network) with novel structure, high gas uptake, and interesting gas adsorption selectivity. PCN-26 contains two different types of cages, octahedral and cuboctahedral, to form a polyhedron-stacked three-dimensional framework with open channels in three orthogonal directions. Gas adsorption studies of N 2, Ar, and H 2 on an activated PCN-26 at 77 K, 1 bar, reveals a Langmuir surface area of 2545 m 2/g, a Brunauer-Emmett- Teller (BET) surface area of 1854 m 2/g, a total pore volume of 0.84 cm 3/g, and a H 2 uptake capacity of 2.57 wt %. Additionally, PCN-26 exhibits a CO 2/N 2 selectivity of 49:1 and CO 2/CH 4 selectivity of 8.4:1 at 273 K. To investigate properties of gas adsorption and the adsorption sites for CO 2 in activated PCN-26, theoretical simulations of the adsorption isotherms of CO 2, CH 4, and N 2 at different temperatures were carried out. Experimental results corroborate very well with those of molecular simulations. 2011 American Chemical Society.

published proceedings

  • Chemistry of Materials

altmetric score

  • 3.25

author list (cited authors)

  • Zhuang, W., Yuan, D., Liu, D., Zhong, C., Li, J., & Zhou, H.

citation count

  • 75

complete list of authors

  • Zhuang, Wenjuan||Yuan, Daqiang||Liu, Dahuan||Zhong, Chongli||Li, Jian-Rong||Zhou, Hong-Cai

publication date

  • December 2011