Ab initio molecular dynamics study of SiO2 lithiation

Abate, Iwnetim Iwnetu; Jia, Chunjing J.; Moritz, Brian; Devereaux, Thomas P.

doi:10.1016/j.cplett.2019.136933

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Ab initio molecular dynamics study of SiO2 lithiation

Abate, Iwnetim Iwnetu·Jia, Chunjing J.·Moritz, Brian·Devereaux, Thomas P.

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Abstract

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.

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Abate, Iwnetim Iwnetu, Jia, Chunjing J., Moritz, Brian, Devereaux, Thomas P.. 2019-11-05. Ab initio molecular dynamics study of SiO2 lithiation. https://doi.org/10.1016/j.cplett.2019.136933

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