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, SiO 2 is a promising candidate material for LIBs anodes. To design high performance anodes and coating materials using SiO 2 , understanding the structural transformation and Li-ion kinetics in different structural forms of SiO 2 is essential. Here, we performed ab initio molecular dynamics to study the lithiation mechanism for crystalline and amorphous SiO 2 and the effect of surface termination to elucidate the lithiation process of conversion oxides and contribute to the development of future LIBs.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗