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- Title
REACTIVITY AND STABILITY OF OXYGEN VACANCIES ON TiO<sub>2</sub> ANATASE (101) SURFACE:: FIRST-PRINCIPLES CALCULATIONS.
- Authors
CHEN, QILI; TANG, CHAOQUN; LI, BO; ZHENG, GUANG; HE, KAIHUA
- Abstract
In this study, density-functional theory plane-wave pseudopotential method was employed to investigate several oxygen vacancies on TiO2 anatase (101) surface. At first, a suitable defect-free slab model has been established by analyzing the surface energies and the atomic relaxations influenced by different technical parameters. The formation energies of different kinds of oxygen vacancies in the outermost layer have also been compared as well as the atomic displacement of the defective surfaces. It was found that the presence of bridging oxygen vacancy is more energetically favored and causes larger atomic displacement than other types of surface oxygen vacancies. The reactivity of oxygen vacancies has also been tested by both molecular and dissociated oxygen adsorption. Furthermore, we discussed the configurations and the electronic properties of O2-adsorbed surface, and found that the appearance of oxygen adsorbate-induced states in the band gap can make the surface sensitive to visible light.
- Subjects
TITANIUM dioxide; REACTIVITY (Chemistry); OXYGEN; DENSITY functionals; PSEUDOPOTENTIAL method; ADSORPTION (Chemistry)
- Publication
International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2011, Vol 25, Issue 29, p4029
- ISSN
0217-9792
- Publication type
Article
- DOI
10.1142/S0217979211100886