Computational screening of battery electrolyte components is an extremely challenging task because very complex features like solidelectrolyte-interphase (SEI) formation and graphite exfoliation need to be taken into account at least at the final screening stage. We present estimators for both SEI formation and graphite exfoliation based on a combinatorial approach with quantum chemistry calculations on model system reactions, which can be applied automatically for a large number of compounds and thus allows for a systematic first assessment of the relevant properties within screening approaches. Thermodynamic effects are assessed with quantum mechanical calculations, a more heuristic approach is used to estimate kinetic effects.
Physical Chemistry Chemical Physics (Incorporating Faraday Transactions)
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- Physics - Chemical Physics;
- Condensed Matter - Materials Science
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