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Run Long and Niall J. English First-principles calculation of electronic structure of V-doped anatase TiO2 ChemPhysChem 11

Article first published online: 3 AUG 2010 | DOI: 10.1002/cphc.201000329

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Lattice doping: Substitutionally and interstitially V-doped TiO2 are investigated by first-principles DFT calculations in the framework of the GGA+U approach (see figure). By analyzing the geometrical structure, the formation energies, and the electronic structure it is found that substitutionally doped anatase [V4+ (3d14s0)] is responsible for the experimentally reported visible-light photocatalytic activity.

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