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Proceedings Paper

Influence of subsurface Ti interstitials on the reactivity of anatase (101)
Author(s): Ulrich Aschauer; Annabella Selloni
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Paper 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.

Paper Details

Date Published: 30 August 2010
PDF: 6 pages
Proc. SPIE 7758, Physical Chemistry of Interfaces and Nanomaterials IX, 77580B (30 August 2010); doi: 10.1117/12.862241
Show Author Affiliations
Ulrich Aschauer, Princeton Univ. (United States)
Annabella Selloni, Princeton Univ. (United States)


Published in SPIE Proceedings Vol. 7758:
Physical Chemistry of Interfaces and Nanomaterials IX
Oleg V. Prezhdo, Editor(s)

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