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Published on: March 19, 2017
Thermodynamics and defect chemistry of substitutional and interstitial cation doping in layered α-V2O5
Kit McColl1, Ian Johnson, Furio Corà
1Department of Chemistry, Christopher Ingold Building, University College London, 20 Gordon Street, London WC1H 0AJ, UK. f.cora@ucl.ac.uk.
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.
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