The binding structures and diffusion pathways of molecular O on a defective TiO2(110) surface were studied by means of a recently developed first-principles string molecular dynamics approach. A variety of molecular and dissociated O2 adsorption states were identified and the kinetics of their interconversion was analyzed. These results, as well as calculations of the electronic properties and of scanning tunnelling microscopy images, were used to explain recent experimental observations of the interactions between surface O vacancies and the adsorbed O molecule.

O2 and Vacancy Diffusion on Rutile(110) - Pathways and Electronic Properties. Tilocca, A., Selloni, A.: ChemPhysChem, 2005, 6[9], 1911-6