We carried out a theoretical study of the rutile TiO2(110) surface using ab initio techniques. We investigate the effects of both surface and subsurface defects. These defects consist of a missing oxygen atom in the crystalline structure, the oxygen vacancy. We show that the defect formation energy of oxygen vacancies strongly depends on the position of the defect in the material. Our results imply that subsurface defects could play a role in the reactivity of the surface.

Influence of surface and subsurface defects on the behaviour of the rutile TiO2 (110) surface

CANTELE, GIOVANNI;NINNO, DOMENICO;TRANI, FABIO;IADONISI, GIUSEPPE
2006

Abstract

We carried out a theoretical study of the rutile TiO2(110) surface using ab initio techniques. We investigate the effects of both surface and subsurface defects. These defects consist of a missing oxygen atom in the crystalline structure, the oxygen vacancy. We show that the defect formation energy of oxygen vacancies strongly depends on the position of the defect in the material. Our results imply that subsurface defects could play a role in the reactivity of the surface.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11588/304438
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