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Issue 35, 2015
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How to estimate solid-electrolyte-interphase features when screening electrolyte materials

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Abstract

Computational screening of battery electrolyte components is an extremely challenging task because very complex features like solid-electrolyte-interphase (SEI) formation and graphite exfoliation need to be taken into account at least in the final screening stage. We present estimators for both SEI formation and graphite exfoliation based on a combinatorial approach using quantum chemistry calculations on model system reactions, which can be applied automatically for a large number of compounds and thus allows for the systematic first assessment of the relevant properties using screening approaches. The thermodynamic effects are assessed using quantum mechanical calculations, while a more heuristic approach is used to estimate the kinetic effects.

Graphical abstract: How to estimate solid-electrolyte-interphase features when screening electrolyte materials

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Publication details

The article was received on 29 May 2015, accepted on 12 Jul 2015 and first published on 20 Jul 2015


Article type: Paper
DOI: 10.1039/C5CP03119B
Citation: Phys. Chem. Chem. Phys., 2015,17, 22799-22808
  • Open access: Creative Commons BY-NC license
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    How to estimate solid-electrolyte-interphase features when screening electrolyte materials

    T. Husch and M. Korth, Phys. Chem. Chem. Phys., 2015, 17, 22799
    DOI: 10.1039/C5CP03119B

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