O2 and vacancy diffusion on rutile(110): pathways and electronic properties.

Abstract

The binding structures and diffusion pathways of molecular oxygen on a defective TiO2(110) surface are studied by means of a recently developed first-principles string molecular dynamics approach. A variety of molecular and dissociated O2 adsorption states are identified and the kinetics of their interconversion is analyzed. These results, as well as… (More)

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@article{Tilocca2005O2AV, title={O2 and vacancy diffusion on rutile(110): pathways and electronic properties.}, author={Antonio Tilocca and Annabella Selloni}, journal={Chemphyschem : a European journal of chemical physics and physical chemistry}, year={2005}, volume={6 9}, pages={1911-6} }