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Updated: Jun 12, 2026

Identification and Quantification of Decomposition Mechanisms in Lithium-Ion Batteries; Input to Heat Flow Simulation for Modeling Thermal Runaway
Published on: March 7, 2022
Ab initio molecular dynamics simulations of the initial stages of solid-electrolyte interphase formation on lithium
Kevin Leung1, Joanne L Budzien
1Surface and Interface Sciences Department, MS 1415, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA. kleung@sandia.gov
Abstract:
The decomposition of ethylene carbonate (EC) during the initial growth of solid-electrolyte interphase (SEI) films at the solvent-graphitic anode interface is critical to lithium ion battery operations. Ab initio molecular dynamics simulations of explicit liquid EC/graphite interfaces are conducted to study these electrochemical reactions. We show that carbon edge terminations are crucial at this stage, and that achievable experimental conditions can lead to surprisingly fast EC breakdown mechanisms, yielding decomposition products seen in experiments but not previously predicted.
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