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:
-
- Stanford Univ., CA (United States). Dept. of Materials Science and Engineering; SLAC National Accelerator Lab., Menlo Park, CA (United States)
- SLAC National Accelerator Lab., Menlo Park, CA (United States)
- Publication Date:
- Research Org.:
- SLAC National Accelerator Laboratory (SLAC), 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. doi: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 = {Tue Nov 05 00:00:00 EST 2019},
month = {Tue Nov 05 00:00:00 EST 2019}
}
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