Issue 22, 2018

Thermodynamics and defect chemistry of substitutional and interstitial cation doping in layered α-V2O5

Abstract

A systematic study of the location and energetics of cation dopants in α-V2O5 has been conducted using pair-potential methods, supplemented by first-principles calculations. The consequences of doping on intrinsic defect equilibria have been discussed and the effects of selected dopants on Li+ and Mg2+ diffusion energy barriers have been investigated.

Graphical abstract: Thermodynamics and defect chemistry of substitutional and interstitial cation doping in layered α-V2O5

Supplementary files

Article information

Article type
Communication
Submitted
06 Apr 2018
Accepted
04 May 2018
First published
11 May 2018
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2018,20, 15002-15006

Thermodynamics and defect chemistry of substitutional and interstitial cation doping in layered α-V2O5

K. McColl, I. Johnson and F. Corà, Phys. Chem. Chem. Phys., 2018, 20, 15002 DOI: 10.1039/C8CP02187B

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