A computational approach to characterize formation of a passivation layer in lithium metal anodes Academic Article uri icon


  • AbstractLi metal anode is the Holy Grail material of advanced Lithiumionbatteries (LIBs). However, it is plagued by uncontrollable dendrite growth resulting in poor cycling efficiency and shortcircuiting of batteries. This has spurred a plethora of research to understand the underlying mechanism of dendrite formation. While experimental studies suggest that there are complex physical and chemical interactions between heterogeneous solidelectrolyte interphase (SEI) and dendrite growth, most of the studies do not reveal the mechanisms triggering these interactions. To deal with this knowledge gap, we propose a multiscale modeling framework which couples kinetic Monte Carlo and Molecular Dynamics simulations. Specifically, the model has been developed to account for (a) heterogeneous SEI, (b) dendriteSEI interactions, and (c) effect of electrolyte on Li electrodeposition and potential dendrite formation. This allows the proposed computational model to be extended to various electrolytes and SEI species and generate results consistent with previous experimental studies.

published proceedings


altmetric score

  • 1.25

author list (cited authors)

  • Sitapure, N., Lee, H., Ospina-Acevedo, F., Balbuena, P. B., Hwang, S., & Kwon, J.

citation count

  • 23

complete list of authors

  • Sitapure, Niranjan||Lee, Hyeonggeon||Ospina-Acevedo, Francisco||Balbuena, Perla B||Hwang, Sungwon||Kwon, Joseph Sang-II

publication date

  • January 2021