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Title: Ab initio molecular dynamics study of SiO2 lithiation

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, 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.

Authors:
 [1];  [2];  [2];  [1]
  1. Stanford Univ., CA (United States). Dept. of Materials Science and Engineering; SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1605373
Alternate Identifier(s):
OSTI ID: 1596901
Grant/Contract Number:  
AC02-76SF00515; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Chemical Physics Letters
Additional Journal Information:
Journal Volume: 739; Journal Issue: C; Journal ID: ISSN 0009-2614
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Abate, Iwnetim Iwnetu, Jia, Chunjing J., Moritz, Brian, and Devereaux, Thomas P.. Ab initio molecular dynamics study of SiO2 lithiation. United States: N. p., 2019. Web. https://doi.org/10.1016/j.cplett.2019.136933.
Abate, Iwnetim Iwnetu, Jia, Chunjing J., Moritz, Brian, & Devereaux, Thomas P.. Ab initio molecular dynamics study of SiO2 lithiation. United States. https://doi.org/10.1016/j.cplett.2019.136933
Abate, Iwnetim Iwnetu, Jia, Chunjing J., Moritz, Brian, and Devereaux, Thomas P.. Tue . "Ab initio molecular dynamics study of SiO2 lithiation". United States. https://doi.org/10.1016/j.cplett.2019.136933. https://www.osti.gov/servlets/purl/1605373.
@article{osti_1605373,
title = {Ab initio molecular dynamics study of SiO2 lithiation},
author = {Abate, Iwnetim Iwnetu and Jia, Chunjing J. and Moritz, Brian and Devereaux, Thomas P.},
abstractNote = {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.},
doi = {10.1016/j.cplett.2019.136933},
journal = {Chemical Physics Letters},
number = C,
volume = 739,
place = {United States},
year = {2019},
month = {11}
}