期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 546, 期 -, 页码 246-252出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2012.08.036
关键词
Anatase; Annealing treatment; Oxygen defects; Ab initio atomic thermodynamics
资金
- Innovation Fund Project for Graduate Student of Shanghai [JWCXSL1002]
- Foundation of USST [12XGM02]
- National Natural Science Foundation of China [60878011]
In the framework of the ab initio atomic thermodynamics, the preliminary analysis of the oxygen defects in 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 O-2 is subject to the ratio of the number of the O-2 to that of the vacancy, as well as to the initial orientation of O-2 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. (c) 2012 Elsevier B.V. All rights reserved.
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