Gaberle, J;
Shluger, A;
(2019)
The role of surface reduction in the formation of Ti interstitials.
RSC Advances
, 9
(22)
pp. 12182-12188.
10.1039/c9ra01015g.
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Abstract
Density functional theory simulations are used to investigate the formation and mobility of Ti interstitial ions, Tii, at the (110) surface of rutile TiO2. Interstitials were found to be favoured in the second layer below the surface plane, where they induce electron polaron states at surface and subsurface lattice Ti atoms. Reduction of the surface significantly lowers the barrier for Tii formation at the surface: the barrier for formation of Tii is reduced to just ∼0.5 eV for a Ti atom next to two bridging oxygen vacancies. However, the barrier to separate the interstitial from the surface oxygen vacancies is ∼2.5 eV. The bulk diffusion barrier is recovered after the interstitial is moved away from the vacancy complex. These results support an experimentally postulated mechanism of Tii formation and contribute to our understanding of the TiO2 surface reduction and reoxidation.
| Type: | Article |
|---|---|
| Title: | The role of surface reduction in the formation of Ti interstitials |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/c9ra01015g |
| Publisher version: | https://doi.org/10.1039/C9RA01015G |
| Language: | English |
| Additional information: | © The Royal Society of Chemistry 2019. Open Access article. This article is licensed under a Creative Commons Attribution 3.0 Unported License (CC BY 3.0). |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices 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 Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10074576 |
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