Using Computer Simulations to Understand and Predict the Properties of Paradigmatic Lithium-Ion Storage Materials

M. OTERO; L. URQUIA; S. CHAUQUE; M. GAVILAN; E. PERASSI; P. VELEZ; O. OVIEDO; O. CAMARA; G. LUQUE; F. OLIVA; A. FRANCO; D. BARRACO; E. LEIVA

Chicago

Congreso; 18 TH International Meeting on Lithium Batteries; 2016

First-principles calculations are undertaken to evaluate the stability and interactions with lithium of silicon modified graphene and defective graphene. Results shows that decoration of graphene defects with a small number of silicon atoms should occur at underpotentials. These results analyzes the possibility of using underpotential deposition of silicon on graphene to obtain high capacity and cycling stable material for anodes of lithium batteries.