Reduction of Electrolyte Components on a Coated Si Anode of Lithium-Ion Batteries

Gomez-Ballesteros, Jose L.; Balbuena, Perla B.

doi:10.1021/acs.jpclett.7b01183

Title: Reduction of Electrolyte Components on a Coated Si Anode of Lithium-Ion Batteries

Journal Article · Fri Jul 07 00:00:00 EDT 2017 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.7b01183· OSTI ID:1430636

Gomez-Ballesteros, Jose L. ^[1];

^[1]

Texas A & M Univ., College Station, TX (United States). Department of Chemical Engineering

Surface modification of Si anodes in Li-ion batteries by deposition of a thin alucone coating has demonstrated an effective way to help maintain a stable anode/electrolyte interface and good battery performance. In this work, we investigate the interactions and reactivity of the film with electrolyte components using ab initio molecular dynamics simulations. Adsorption of solvent molecules (ethylene carbonate, EC) and salt (LiPF6) and reduction by two mechanisms depending on the Li content of the film (yielding open EC adsorbed on the film or C2H4 + CO32–) take place near the film/electrolyte and film/anode interfaces. Reaction products incorporate into the structure of the film and create a new kind of solid–electrolyte interphase layer.

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Research Organization:: Texas A & M Univ., College Station, TX (United States). Texas A & M Engineering Experiment Station

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office

Grant/Contract Number:: EE0007766

OSTI ID:: 1430636

Alternate ID(s):: OSTI ID: 1868568

Journal Information:: Journal of Physical Chemistry Letters, Vol. 8, Issue 14; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 15 works

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Modified SiO hierarchical structure materials with improved initial coulombic efficiency for advanced lithium-ion battery anodes Xie, Lizhao; Liu, Hui; Lin, Shaoxiong RSC Advances, Vol. 9, Issue 20 https://doi.org/10.1039/c9ra00778d	journal	January 2019
Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries Wang, Aiping; Kadam, Sanket; Li, Hong npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0064-0	journal	March 2018

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Title: Reduction of Electrolyte Components on a Coated Si Anode of Lithium-Ion Batteries

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