Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9594482 | Surface Science | 2005 | 9 Pages |
Abstract
The reaction of surface hydroxyl groups with adsorbed VO4H3 on TiO2-anatase surfaces was investigated by means of the semiempirical molecular orbital method MSINDO. The (1Â 0Â 1), (0Â 0Â 1) and (1Â 0Â 0) surfaces of anatase were considered. They were modeled by appropriate two-dimensional cyclic clusters of TiO2. Stable structures of VO4H3 species on the (1Â 0Â 1), (0Â 0Â 1) and (1Â 0Â 0) surfaces were obtained by Born-Oppenheimer molecular dynamics simulations at 300Â K and 600Â K. The reaction of the hydrated vanadia species with the surface hydroxyl groups was studied using metadynamics techniques. It was found that the reaction between these species is only favorable on the (1Â 0Â 0) surface. In consequence the formation of hydrated polymeric chains (VO4H)n should take place on this surface.
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Authors
Karl Jug, Nisanth N. Nair, Thomas Bredow,