Journal
CHEMPHYSCHEM
Volume 6, Issue 9, Pages 1911-1916Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200400570
Keywords
density functional calculations; oxygen; adsorption; surface chemistry; titanium oxide; vacancy diffusion
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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 O-2 adsorption states are identified and the kinetics of their interconversion is analyzed. These results, as well as calculations of the electronic properties and of scanning tunneling microscopy (STM) images, are used to discuss recent experimental observations of the interactions between surface oxygen vacancies and the adsorbed oxygen molecule.
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