Electrochemical oxidation stability of anions for modern battery electrolytes: a CBS and DFT study

Phys Chem Chem Phys. 2015 Feb 7;17(5):3697-703. doi: 10.1039/c4cp04592k. Epub 2015 Jan 5.

Abstract

The electrochemical stability vs. oxidation is a crucial property of anions in order to be suitable as components in lithium-ion batteries. Here the applicability of a number of computational approaches and methods to assess this property, employing a wide selection of DFT functionals, has been studied using the CCSD(T)/CBS method as the reference. In all, the vertical anion oxidation potential, ΔEv, is a fair way to calculate the stability vs. oxidation, however, a functional of at least hybrid quality is recommended. In addition, the chemical hardness, η, is identified as a novel approach to calculate the stability vs. oxidation.