Journal
CHEMICAL PHYSICS
Volume 339, Issue 1-3, Pages 57-63Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2007.07.041
Keywords
photocatalysis; titanium dioxide; firt principles calculation; nitrogen; doping; x-ray photoemission spectroscopy
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A photocatalyst with high reactivity under visible-light has been desired to utilize solar irradiation or interior lighting efficiently. Nitrogen-doped TiO2 revealed significant improvement in optical absorption and photocatalytic activity over TiO2 under visible light. We have performed the first-principles calculations to study the detailed N complex species introduced in TiO2. The results include stable geometries, densities of states, formation energies, and core levels. The present systematic studies account for the long-term controversial issue on N-doped TiO2, in particular, regarding the detailed assignment of N Is binding energies observed in the XPS measurement. The detailed analyses of the formation energies show that introducing the N species more in a controlled way via process conditions is crucial to achieve the optimized photocatalytic performance. (C) 2007 Elsevier B.V. All rights reserved.
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