title: Electrochemical oxidation stability of anions for modern battery electrolytes: a CBS and DFT study.
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.
authors.affiliation: Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg, Sweden. erlendur@chalmers.se.
authors.forename: Erlendur
authors.initials: E
authors.lastname: Jónsson
authors.forename: Patrik
authors.initials: P
authors.lastname: Johansson