Intrinsic anion oxidation potentials

Anions of lithium battery salts were explored using electronic structure calculations with the objective to find a computational measure to correlate with the observed (in)stability of nonaqueous lithium battery electrolytes versus oxidation often encountered in practice. It was observed that accurate prediction of intrinsic anion oxidation potentials could be made by computing the vertical free energy difference between anion and neutral radical and further strengthened by an empirical correction using only the anion volume as a parameter.