McColl, K;
Johnson, I;
Corà, F;
(2018)
Thermodynamics and defect chemistry of substitutional and interstitial cation doping in layered α-V2O5.
Physical Chemistry Chemical Physics
, 20
(22)
pp. 15002-15006.
10.1039/c8cp02187b.
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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.
| Type: | Article |
|---|---|
| Title: | Thermodynamics and defect chemistry of substitutional and interstitial cation doping in layered α-V2O5 |
| Location: | England |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/c8cp02187b |
| Publisher version: | http://dx.doi.org/10.1039/c8cp02187b |
| Language: | English |
| Additional information: | This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. (https://creativecommons.org/licenses/by/3.0/) |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10049719 |
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