effect of fe concentration on fe-doped anatase tio2 from gga + u calculations
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ID: 246510
2012
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Abstract
To comprehend the photocatalytic mechanisms of anatase Ti1−𝑥Fe𝑥O2 with various concentrations of Fe, this study performed first principles calculations based on density functional theory with Hubbard U on-site correction to evaluate the crystal structure, impurity formation energy, and electronic structure. We adopted the effective Hubbard U values of 8.47 eV for Ti 3d and 6.4 eV for Fe 3d. The calculations show that higher concentrations of Fe are easily formed in anatase TiO2 due to a reduction in the formation energy. The band gap of Fe-doped TiO2 decreases Fe doping level increases as a result of the overlap among the Fe 3d, Ti 3d, and O 2p states, which enhances photocatalytic activity in the visible light region. Additionally, a broadening of the valence band and Fe impurity states within the band gap might also contribute to the photocatalytic activity.
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wu2012internationaleffect
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| Authors | ;Hsuan-Chung Wu;Sheng-Hong Li;Syuan-Wei Lin |
| Journal | construction and building materials |
| Year | 2012 |
| DOI |
10.1155/2012/823498
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