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Protocol of Electrochemical Test and Characterization of Aprotic Li-O2 Battery
Published on: July 12, 2016
Electrochemical oxidation stability of anions for modern battery electrolytes: a CBS and DFT study
Erlendur Jónsson1, Patrik Johansson
1Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg, Sweden. erlendur@chalmers.se.
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.
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