Ab initio molecular dynamics study of SiO2 lithiation

Li-ion batteries (LIBs) are sought to meet the demand for high energy storage applications. Due to its high specific charge capacity and low discharge potential, SiO2 is a promising candidate material for LIBs anodes. To design high performance anodes and coating materials using SiO2, understanding the structural transformation and Li-ion kinetics in different structural forms of SiO2 is essential. Here, we performed ab initio molecular dynamics to study the lithiation mechanism for crystalline and amorphous SiO2 and the effect of surface termination to elucidate the lithiation process of conversion oxides and contribute to the development of future LIBs.