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Issue 25, 2010
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Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes

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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.

Graphical abstract: Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes

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Publication details

The article was received on 08 Dec 2009, accepted on 15 Apr 2010 and first published on 25 May 2010


Article type: Communication
DOI: 10.1039/B925853A
Citation: Phys. Chem. Chem. Phys., 2010,12, 6583-6586
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    Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes

    K. Leung and J. L. Budzien, Phys. Chem. Chem. Phys., 2010, 12, 6583
    DOI: 10.1039/B925853A

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