Issue 5, 2015

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
10 Oct 2014
Accepted
02 Dec 2014
First published
05 Jan 2015
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2015,17, 3697-3703

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

E. Jónsson and P. Johansson, Phys. Chem. Chem. Phys., 2015, 17, 3697 DOI: 10.1039/C4CP04592K

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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