Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO2 with Oxygen Vacancies from GGA+U Calculations
We have systematically studied the photocatalytic mechanisms of nitrogen doping in anatase TiO2 using first-principles calculations based on density functional theory, employing Hubbard U (8.47 eV) on-site correction. The impurity formation energy, charge density, and electronic structure properties...
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| Language: | English |
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Wiley
2013-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2013/289328 |
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| author | Hsuan-Chung Wu Yu-Siang Lin Syuan-Wei Lin |
| author_facet | Hsuan-Chung Wu Yu-Siang Lin Syuan-Wei Lin |
| author_sort | Hsuan-Chung Wu |
| collection | DOAJ |
| description | We have systematically studied the photocatalytic mechanisms of nitrogen doping in anatase TiO2 using first-principles calculations based on density functional theory, employing Hubbard U (8.47 eV) on-site correction. The impurity formation energy, charge density, and electronic structure properties of TiO2 supercells containing substitutional nitrogen, interstitial nitrogen, or oxygen vacancies were evaluated to clarify the mechanisms under visible light. According to the formation energy, a substitutional N atom is better formed than an interstitial N atom, and the formation of an oxygen vacancy in N-doped TiO2 is easier than that in pure TiO2. The calculated results have shown that a significant band gap narrowing may only occur in heavy nitrogen doping. With light nitrogen doping, the photocatalysis under visible light relies on N-isolated impurity states. Oxygen vacancies existence in N-doped TiO2 can improve the photocatalysis in visible light because of a band gap narrowing and n-type donor states. These findings provide a reasonable explanation of the mechanisms of visible light photocatalysis in N-doped TiO2. |
| format | Article |
| id | doaj-art-3c7dfedb6fe74c79b4be09dfd6a6c320 |
| institution | Kabale University |
| issn | 1110-662X 1687-529X |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Photoenergy |
| spelling | doaj-art-3c7dfedb6fe74c79b4be09dfd6a6c3202025-02-03T01:01:49ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2013-01-01201310.1155/2013/289328289328Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO2 with Oxygen Vacancies from GGA+U CalculationsHsuan-Chung Wu0Yu-Siang Lin1Syuan-Wei Lin2Department of Materials Engineering, Ming Chi University of Technology, New Taipei 24301, TaiwanDepartment of Materials Engineering, Ming Chi University of Technology, New Taipei 24301, TaiwanDepartment of Materials Engineering, Ming Chi University of Technology, New Taipei 24301, TaiwanWe have systematically studied the photocatalytic mechanisms of nitrogen doping in anatase TiO2 using first-principles calculations based on density functional theory, employing Hubbard U (8.47 eV) on-site correction. The impurity formation energy, charge density, and electronic structure properties of TiO2 supercells containing substitutional nitrogen, interstitial nitrogen, or oxygen vacancies were evaluated to clarify the mechanisms under visible light. According to the formation energy, a substitutional N atom is better formed than an interstitial N atom, and the formation of an oxygen vacancy in N-doped TiO2 is easier than that in pure TiO2. The calculated results have shown that a significant band gap narrowing may only occur in heavy nitrogen doping. With light nitrogen doping, the photocatalysis under visible light relies on N-isolated impurity states. Oxygen vacancies existence in N-doped TiO2 can improve the photocatalysis in visible light because of a band gap narrowing and n-type donor states. These findings provide a reasonable explanation of the mechanisms of visible light photocatalysis in N-doped TiO2.http://dx.doi.org/10.1155/2013/289328 |
| spellingShingle | Hsuan-Chung Wu Yu-Siang Lin Syuan-Wei Lin Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO2 with Oxygen Vacancies from GGA+U Calculations International Journal of Photoenergy |
| title | Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO2 with Oxygen Vacancies from GGA+U Calculations |
| title_full | Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO2 with Oxygen Vacancies from GGA+U Calculations |
| title_fullStr | Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO2 with Oxygen Vacancies from GGA+U Calculations |
| title_full_unstemmed | Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO2 with Oxygen Vacancies from GGA+U Calculations |
| title_short | Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO2 with Oxygen Vacancies from GGA+U Calculations |
| title_sort | mechanisms of visible light photocatalysis in n doped anatase tio2 with oxygen vacancies from gga u calculations |
| url | http://dx.doi.org/10.1155/2013/289328 |
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