Issue 22, 2019, Issue in Progress

The role of surface reduction in the formation of Ti interstitials

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.

Graphical abstract: The role of surface reduction in the formation of Ti interstitials

Supplementary files

Article information

Article type
Paper
Submitted
07 Feb 2019
Accepted
26 Mar 2019
First published
17 Apr 2019
This article is Open Access
Creative Commons BY license

RSC Adv., 2019,9, 12182-12188

The role of surface reduction in the formation of Ti interstitials

J. Gaberle and A. Shluger, RSC Adv., 2019, 9, 12182 DOI: 10.1039/C9RA01015G

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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