Electrochemical oxidation stability of anions for modern battery electrolytes: a CBS and DFT study
Artikel i vetenskaplig tidskrift, 2015

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, Delta E-v, 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, eta, is identified as a novel approach to calculate the stability vs. oxidation.

Författare

Erlendur Jonsson

Chalmers, Teknisk fysik, Kondenserade materiens fysik

Patrik Johansson

Chalmers, Teknisk fysik, Kondenserade materiens fysik

Physical Chemistry Chemical Physics

1463-9076 (ISSN) 1463-9084 (eISSN)

Vol. 17 5 3697-3703

Ämneskategorier

Fysikalisk kemi

DOI

10.1039/c4cp04592k