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Theoretical study on the electronic and optical properties of (N, Fe)-codoped anatase TiO2 photocatalyst |
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| Authors: | Lichao JiaCongcong Wu Song HanNian Yao Yuanyuan LiZongbao Li Bo Chi Jian PuLi Jian |
| Affiliation: | a School of Materials Science and Engineering, State Key Lab of Material Processing and Die & Mould Technology, Huazhong University of Science and Technology, Wuhan, Hubei 430074, China b College of Forestry, Northeast Forestry University, Harbin 150040, China c Department of Physics, Tongren University, Guizhou 554300, China |
| 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. |
| Keywords: | Anatase TiO2 Doping Visible-light photocatalyst First-principle |
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