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

Lichao Jia; Congcong Wu; Song Han; Nian Yao; Yuanyuan Li; Zongbao Li; Bo Chi; Jian Pu; Li Jian

doi:10.1016/j.jallcom.2011.03.012

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

Lichao Jia, Congcong Wu, Song Han, Nian Yao, Yuanyuan Li, Zongbao Li, Bo Chi, Jian Pu, Li Jian

Materials Science and Engineering

Research output: Contribution to journal › Article

72 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	6067-6071
Number of pages	5
Journal	Journal of Alloys and Compounds
Volume	509
Issue number	20
DOIs	https://doi.org/10.1016/j.jallcom.2011.03.012
Publication status	Published - May 19 2011

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All Science Journal Classification (ASJC) codes

Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

Cite this

Jia, L., Wu, C., Han, S., Yao, N., Li, Y., Li, Z., ... Jian, L. (2011). Theoretical study on the electronic and optical properties of (N, Fe)-codoped anatase TiO₂ photocatalyst. Journal of Alloys and Compounds, 509(20), 6067-6071. https://doi.org/10.1016/j.jallcom.2011.03.012

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AU - Jia, Lichao

AU - Wu, Congcong

AU - Han, Song

AU - Yao, Nian

AU - Li, Yuanyuan

AU - Li, Zongbao

AU - Chi, Bo

AU - Pu, Jian

AU - Jian, Li

PY - 2011/5/19

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N2 - 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.

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10.1016/j.jallcom.2011.03.012