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

被引：30

作者：

Jonsson, Erlendur ^{[1
]}

Johansson, Patrik ^{[1
]}

机构：

[1] Chalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2015年 / 17卷 / 05期

关键词：

DENSITY FUNCTIONALS; ANODIC STABILITY; LITHIUM SALT; DECOMPOSITION; ETHYLENE; EXCHANGE; THERMOCHEMISTRY; CONVERGENCE; POTENTIALS; REDUCTION;

D O I：

10.1039/c4cp04592k

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：3697 / 3703

页数：7

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