Modeling solid-electrolyte interfacial phenomena in silicon anodes

• Published in: Current opinion in chemical engineering 2016-08, Vol.13 (C), p.179-185
• Main Authors: Soto, FA, Martinez de la Hoz, JM, Seminario, JM, Balbuena, PB
• Format: Article
• Language: English
• ISSN: 2211-3398; 2211-3398
• DOI: 10.1016/j.coche.2016.08.017

•Review of solvent decomposition at the lithiated Si surface from first-principles.•Review of ab-initio calculations for electrolyte decomposition at the Si surface.•Review of current understanding from first-principles of SEI formation and growth. Silicon shows promising characteristics to replace graphite as the anode material in Li-ion batteries (LIBs). However addressing the volume changes in silicon during lithiation and the formation of the solid-electrolyte interphase (SEI) at the silicon-based anodes are essential to make this a practical technology. The electrolyte decomposition can lead to a continuous growth of the SEI layer; which in turn serves a double purpose: passivation of the anode surface and barrier for the Li+ diffusion. Despite the great importance of the SEI in Si-based anodes on the cycling performance of the LIBs, a deeper understanding of the SEI evolution, composition, and morphology is still lacking. In this article, we briefly review the recent findings in the field of computational materials science regarding the initial stages and growth of the SEI layer on silicon anodes.