MODELING ELECTROCHEMICAL DECOMPOSITION OF FLUOROETHYLENE CARBONATE ON SILICON ANODE SURFACES IN LITHIUM ION BATTERIES1

摘要

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),{it ab initio}molecular dynamics(AIMD),and quantum chemistry techniques to examine excess-electron-induced FEC molecular decomposition mechanisms that lead to FEC-modified SEI.We consider one-and two-electron reactions using cluster models and explicit interfaces between liquid electrolyte and model LixSiy surfaces,respectively.