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

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. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)