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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Hindawi Limited
2013-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2013/289328 |