Journal
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
Volume 161, Issue 3, Pages A213-A221Publisher
ELECTROCHEMICAL SOC INC
DOI: 10.1149/2.092401jes
Keywords
-
Funding
- U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DESC0001160]
- Sandia LDRD program
- Office of Vehicle Technologies of the U.S. Department of Energy under [DE-AC02-05CH11231, 7060634]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
Ask authors/readers for more resources
Fluoroethylene carbonate (FEC) shows promise as an electrolyte additive for improving passivating solid-electrolyte interphase (SEI) films on silicon anodes used in lithium ion batteries (LIB). We apply density functional theory (DFT), ab initio molecular dynamics (AIMD), and quantum chemistry techniques to examine excess-electron-induced FEC molecular decomposition mechanisms that lead to FEC-modified SEL We consider one- and two-electron reactions using cluster models and explicit interfaces between liquid electrolyte and model LixSiy surfaces, respectively. FEC is found to exhibit more varied reaction pathways than unsubstituted ethylene carbonate. The initial bond-breaking events and products of one- and two-electron reactions are qualitatively similar, with a fluoride ion detached in both cases. However, most one-electron products are charge-neutral, not anionic, and may not coalesce to form effective Li+-conducting SEI unless they are further reduced or take part in other reactions. The implications of these reactions to silicon-anode based LIB are discussed. (C) 2013 The Electrochemical Society. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available