Effect of Electronegativity and Charge Balance on the Visible-Light-Responsive Photocatalytic Activity of Nonmetal Doped Anatase TiO2
The origin of visible light absorption and photocatalytic activity of nonmetal doped anatase TiO2 were investigated in details in this work based on density functional theory calculations. Our results indicate that the electronegativity is of great significance in the band structures, which determin...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2012-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2012/928503 |
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| author | Jibao Lu Hao Jin Ying Dai Kesong Yang Baibiao Huang |
| author_facet | Jibao Lu Hao Jin Ying Dai Kesong Yang Baibiao Huang |
| author_sort | Jibao Lu |
| collection | DOAJ |
| description | The origin of visible light absorption and photocatalytic activity of nonmetal doped anatase TiO2 were investigated in details in this work based on density functional theory calculations. Our results indicate that the electronegativity is of great significance in the band structures, which determines the relative positions of impurity states induced by the doping species, and further influences the optical absorption and photocatalytic activities of doped TiO2. The effect of charge balance on the electronic structure was also discussed, and it was found that the charge-balance structures may be more efficient for visible light photocatalytic activities. In addition, the edge positions of conduction band and valence band, which determine the ability of a semiconductor to transfer photoexcited electrons to species adsorbed on its surface, were predicted as well. The results may provide a reference to further experimental studies. |
| format | Article |
| id | doaj-art-9d31e13b781e44a7a8921c863179fd92 |
| institution | Kabale University |
| issn | 1110-662X 1687-529X |
| language | English |
| publishDate | 2012-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Photoenergy |
| spelling | doaj-art-9d31e13b781e44a7a8921c863179fd922025-02-03T00:59:19ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2012-01-01201210.1155/2012/928503928503Effect of Electronegativity and Charge Balance on the Visible-Light-Responsive Photocatalytic Activity of Nonmetal Doped Anatase TiO2Jibao Lu0Hao Jin1Ying Dai2Kesong Yang3Baibiao Huang4School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, ChinaAdvanced Materials and Process Engineering Laboratory, The University of British Columbia, Vancouver, BC, V6T 1Z4, CanadaSchool of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, ChinaMEMS Department, Duke University, Durham, NC 27708-0300, USASchool of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, ChinaThe origin of visible light absorption and photocatalytic activity of nonmetal doped anatase TiO2 were investigated in details in this work based on density functional theory calculations. Our results indicate that the electronegativity is of great significance in the band structures, which determines the relative positions of impurity states induced by the doping species, and further influences the optical absorption and photocatalytic activities of doped TiO2. The effect of charge balance on the electronic structure was also discussed, and it was found that the charge-balance structures may be more efficient for visible light photocatalytic activities. In addition, the edge positions of conduction band and valence band, which determine the ability of a semiconductor to transfer photoexcited electrons to species adsorbed on its surface, were predicted as well. The results may provide a reference to further experimental studies.http://dx.doi.org/10.1155/2012/928503 |
| spellingShingle | Jibao Lu Hao Jin Ying Dai Kesong Yang Baibiao Huang Effect of Electronegativity and Charge Balance on the Visible-Light-Responsive Photocatalytic Activity of Nonmetal Doped Anatase TiO2 International Journal of Photoenergy |
| title | Effect of Electronegativity and Charge Balance on the Visible-Light-Responsive Photocatalytic Activity of Nonmetal Doped Anatase TiO2 |
| title_full | Effect of Electronegativity and Charge Balance on the Visible-Light-Responsive Photocatalytic Activity of Nonmetal Doped Anatase TiO2 |
| title_fullStr | Effect of Electronegativity and Charge Balance on the Visible-Light-Responsive Photocatalytic Activity of Nonmetal Doped Anatase TiO2 |
| title_full_unstemmed | Effect of Electronegativity and Charge Balance on the Visible-Light-Responsive Photocatalytic Activity of Nonmetal Doped Anatase TiO2 |
| title_short | Effect of Electronegativity and Charge Balance on the Visible-Light-Responsive Photocatalytic Activity of Nonmetal Doped Anatase TiO2 |
| title_sort | effect of electronegativity and charge balance on the visible light responsive photocatalytic activity of nonmetal doped anatase tio2 |
| url | http://dx.doi.org/10.1155/2012/928503 |
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