Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2
In the framework of the ab initio atomic thermodynamics, the preliminary analysis of the oxygen defectsin anatase TiO2 has been done by investigating the influence of the annealing treatment under representative conditions on three typical oxygen defects, that is, oxygen vacancy, oxygen adsorption a...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
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Elsevier B.V.
2013
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| Online Access: | http://hdl.handle.net/20.500.11937/45335 |
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| author | Cheng, Z. Liu, T. Yang, C. Gan, H. Chen, J. Zhang, Feiwu |
| author_facet | Cheng, Z. Liu, T. Yang, C. Gan, H. Chen, J. Zhang, Feiwu |
| author_sort | Cheng, Z. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | In the framework of the ab initio atomic thermodynamics, the preliminary analysis of the oxygen defectsin anatase TiO2 has been done by investigating the influence of the annealing treatment under representative conditions on three typical oxygen defects, that is, oxygen vacancy, oxygen adsorption and oxygen interstitial. Our results in this study agree well with the related experimental results. The molecular species of the adsorbed O2 is subject to the ratio of the number of the O2 to that of the vacancy, as well as to the initial orientation of O2 relative to the surface (101). Whatever the annealing condition is, the oxygen vacancy is easier to form at the surface than in the bulk indicating that the reduction reaction may firstly undertake at the surface during the annealing treatment, which is consistent with the phase transformation experiments. The molecular ion, peroxide species, caused by the interstitial oxygen has important contribution to the top of the valence band and lead to the reduction of the band gap. |
| first_indexed | 2025-11-14T09:25:10Z |
| format | Journal Article |
| id | curtin-20.500.11937-45335 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:25:10Z |
| publishDate | 2013 |
| publisher | Elsevier B.V. |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-453352019-02-19T04:27:24Z Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2 Cheng, Z. Liu, T. Yang, C. Gan, H. Chen, J. Zhang, Feiwu Ab initio atomic thermodynamics Oxygen defects Anatase Annealing treatment In the framework of the ab initio atomic thermodynamics, the preliminary analysis of the oxygen defectsin anatase TiO2 has been done by investigating the influence of the annealing treatment under representative conditions on three typical oxygen defects, that is, oxygen vacancy, oxygen adsorption and oxygen interstitial. Our results in this study agree well with the related experimental results. The molecular species of the adsorbed O2 is subject to the ratio of the number of the O2 to that of the vacancy, as well as to the initial orientation of O2 relative to the surface (101). Whatever the annealing condition is, the oxygen vacancy is easier to form at the surface than in the bulk indicating that the reduction reaction may firstly undertake at the surface during the annealing treatment, which is consistent with the phase transformation experiments. The molecular ion, peroxide species, caused by the interstitial oxygen has important contribution to the top of the valence band and lead to the reduction of the band gap. 2013 Journal Article http://hdl.handle.net/20.500.11937/45335 10.1016/j.jallcom.2012.08.036 Elsevier B.V. fulltext |
| spellingShingle | Ab initio atomic thermodynamics Oxygen defects Anatase Annealing treatment Cheng, Z. Liu, T. Yang, C. Gan, H. Chen, J. Zhang, Feiwu Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2 |
| title | Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2 |
| title_full | Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2 |
| title_fullStr | Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2 |
| title_full_unstemmed | Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2 |
| title_short | Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2 |
| title_sort | ab initio atomic thermodynamics investigation on oxygen defects in the anatase tio2 |
| topic | Ab initio atomic thermodynamics Oxygen defects Anatase Annealing treatment |
| url | http://hdl.handle.net/20.500.11937/45335 |