skip to main content


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

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 paper, 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 (LiPF 6), and reduction by two mechanisms depending on the Li content of the film (yielding open EC adsorbed on the film or C 2H 4 + CO 3 2-) take place near the film/electrolyte and film/anode interfaces. Finally, reactions products incorporate to the structure of the film and create a new kind of solid-electrolyte interphase layer.
 [1] ; ORCiD logo [1]
  1. Texas A & M Univ., College Station, TX (United States). Department of Chemical Engineering
Publication Date:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 8; Journal Issue: 14; Journal ID: ISSN 1948-7185
American Chemical Society
Research Org:
Texas A&M Engineering Experiment Station, College Station, TX (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)
Country of Publication:
United States
25 ENERGY STORAGE; 36 MATERIALS SCIENCE; Ab initio molecular dynamics; density functional theory; aluminum alkoxide; surface modification; energy storage; solid electrolyte interphase
OSTI Identifier: