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

Phys Chem Chem Phys. 2018 Jun 6;20(22):15002-15006. doi: 10.1039/c8cp02187b.

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.