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Dr. Zongyan Zhao, Dr. Zhaosheng Li and Prof. Dr. Zhigang Zou First-Principles Calculations on Electronic Structures of N/V-Doped and N-V-Dodoped Anatase TiO2 (101) Surfaces ChemPhysChem 13

Version of Record online: 10 OCT 2012 | DOI: 10.1002/cphc.201200575

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One system, twice doped: The energetic and electronic properties of N/V-doped and N-V-codoped anatase TiO2 (101) surfaces are investigated by first-principles calculations (see picture), with the aim to elucidate the relationship between the electronic structure and the photocatalytic performance of N-V-codoped TiO2. It is shown that NOVTi codoping narrows the band gap of anatase TiO2 and forms impurity states, which favor the separation of photoexcited electron–hole pairs.

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