4.7 Article

Theoretical study on the electronic and optical properties of (N, Fe)-codoped anatase TiO2 photocatalyst

Journal

JOURNAL OF ALLOYS AND COMPOUNDS
Volume 509, Issue 20, Pages 6067-6071

Publisher

ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2011.03.012

Keywords

Anatase TiO2; Doping; Visible-light photocatalyst; First-principle

Funding

  1. National Science Foundation of China [50902056]
  2. Scientific Research Foundation for the Returned Overseas Chinese Scholars of Ministry of Education
  3. Fundamental Research Funds for the Central Universities [HUST 2010MS087]
  4. 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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