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 › peer-review

94 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
State	Published - May 19 2011

All Science Journal Classification (ASJC) codes

Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/j.jallcom.2011.03.012

Cite this

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

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.",

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

note = "Funding Information: This research was financially supported by National Science Foundation of China under contract No. 50902056, Scientific Research Foundation for the Returned Overseas Chinese Scholars of Ministry of Education, Fundamental Research Funds for the Central Universities (HUST 2010MS087), and the State Key Lab of Material Processing and Die \& Mould Technology.",

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doi = "10.1016/j.jallcom.2011.03.012",

language = "English (US)",

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TY - JOUR

T1 - Theoretical study on the electronic and optical properties of (N, Fe)-codoped anatase TiO2 photocatalyst

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

N1 - Funding Information: This research was financially supported by National Science Foundation of China under contract No. 50902056, Scientific Research Foundation for the Returned Overseas Chinese Scholars of Ministry of Education, Fundamental Research Funds for the Central Universities (HUST 2010MS087), and the State Key Lab of Material Processing and Die & Mould Technology.

PY - 2011/5/19

Y1 - 2011/5/19

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.

AB - 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.

UR - https://www.scopus.com/pages/publications/79954423422

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U2 - 10.1016/j.jallcom.2011.03.012

DO - 10.1016/j.jallcom.2011.03.012

M3 - Article

AN - SCOPUS:79954423422

SN - 0925-8388

VL - 509

SP - 6067

EP - 6071

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

IS - 20

ER -

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

Abstract

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