Electrochemical oxidation stability of anions for modern battery electrolytes: a CBS and DFT study†
Erlendur Jónsson,Patrik Johansson
Physical Chemistry Chemical Physics Pub Date : 01/05/2015 00:00:00 , DOI:10.1039/C4CP04592K
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.

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