Periodic DFT study of isomorphous incorporation of a V ion into (100) and (001) anatase surface layersстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:Two models of a V2O5 catalyst supported on TiO2 are compared using DFT-GGA periodic calculations. In the first one, the energetically least favorable, a surface Ti atom of the TiO2 anatase is substituted by a V atom, leading to a V+4 ion as active site. In the second model, the Ti atom is substituted by a VOH group; pentacoordinated V+5 ions are formed at the surface. This model leads to the most stable system with a gap between the occupied band mainly localized on the oxygen ions and the vacant band mainly localized on the metal ions. For the (100) face, it is concluded that the substitutions occur with the same energies at first neighbor and second neighbor metal positions. The adsorption energies are slightly larger for the (001) face, which is more stable.