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Computational screening of battery electrolyte components is an extremelychallenging task because very complex features like solidelectrolyte-interphase(SEI) formation and graphite exfoliation need to be taken into account at leastat the final screening stage. We present estimators for both SEI formation andgraphite exfoliation based on a combinatorial approach with quantum chemistrycalculations on model system reactions, which can be applied automatically fora large number of compounds and thus allows for a systematic first assessmentof the relevant properties within screening approaches. Thermodynamic effectsare assessed with quantum mechanical calculations, a more heuristic approach isused to estimate kinetic effects.

How to estimate solid-electrolyte interphase features when screening electrolyte materials