Influence of subsurface Ti interstitials on the reactivity of anatase (101)

Ulrich Aschauer; Annabella Selloni

doi:10.1117/12.862241

30 August 2010 Influence of subsurface Ti interstitials on the reactivity of anatase (101)

Ulrich Aschauer, Annabella Selloni

Proceedings Volume 7758, Physical Chemistry of Interfaces and Nanomaterials IX; 77580B (2010) https://doi.org/10.1117/12.862241
Event: SPIE NanoScience + Engineering, 2010, San Diego, California, United States

Abstract

We present density functional theory calculations on the effect of subsurface titanium interstitial defects on the adsorption of O₂ and water on the anatase (101) surface. Our calculations show that for O₂ the strength of the adsorption is largely determined by the availability of electronic charge at specific adsorption sites above the interstitial, whereas for water the adsorption is mainly influenced by defect induced surface distortions. In particular, we found that the presence of a shallow subsurface interstitial makes O₂ adsorption very favorable, especially at surface 5-fold Ti sites above the defect, where the computed adsorption energy is as large as 2.5 eV. Lower lying interstitials have a less pronounced effect, since the excess electrons from the defect localize further down below the surface. For the case of water, instead, the adsorption energy does not depend significantly on the depth of the interstitial.

Citation Download Citation

Ulrich Aschauer and Annabella Selloni "Influence of subsurface Ti interstitials on the reactivity of anatase (101)", Proc. SPIE 7758, Physical Chemistry of Interfaces and Nanomaterials IX, 77580B (30 August 2010); https://doi.org/10.1117/12.862241

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