Journal
JOURNAL OF ALLOYS AND COMPOUNDS
Volume 509, Issue 20, Pages 6067-6071Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2011.03.012
Keywords
Anatase TiO2; Doping; Visible-light photocatalyst; First-principle
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Funding
- National Science Foundation of China [50902056]
- Scientific Research Foundation for the Returned Overseas Chinese Scholars of Ministry of Education
- Fundamental Research Funds for the Central Universities [HUST 2010MS087]
- State Key Lab of Material Processing and Die & Mould Technology
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Electronic and optical properties of pure, N-doped, Fe-doped and (N, Fe)-codoped anatase TiO2 were evaluated, respectively, by using the density functional theory. The results indicate that the elemental doping narrows the band gap of TiO2 and realize its visible-light response activity; and incorporation of Fe into N-doped TiO2 further increases the photocatalytic activity under visible-light irradiation compared with that of the N-doped TiO2. (C) 2011 Elsevier B.V. All rights reserved.
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