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Phys Rev Lett. 2006 Jan 20;96(2):026103. Epub 2006 Jan 20.

Influence of nitrogen doping on the defect formation and surface properties of TiO2 rutile and anatase.

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  • 1Department of Physics, Tulane University, New Orleans, Louisiana 70118, USA.


Nitrogen doping-induced changes in the electronic properties, defect formation, and surface structure of TiO2 rutile(110) and anatase(101) single crystals were investigated. No band gap narrowing is observed, but N doping induces localized N 2p states within the band gap just above the valence band. N is present in a N(III) valence state, which facilitates the formation of oxygen vacancies and Ti 3d band gap states at elevated temperatures. The increased O vacancy formation triggers the 1 x 2 reconstruction of the rutile (110) surface. This thermal instability may degrade the catalyst during applications.

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