期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 12, 期 40, 页码 12956-12960出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0cp00116c
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资金
- DoE-BES, Chemical Sciences Geosciences and Biosciences Division [DE-FG02-05ER15702]
- Office of Science of the US Department of Energy [DE-AC02-05CH11231]
- US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
Density Functional Theory (DFT) calculations within the Generalized Gradient Approximation (GGA) and the GGA + U approach are carried out to investigate the adsorption of O-2 on anatase (101) surfaces having subsurface oxygen vacancies. Our results show that O-2 adsorption is strongly enhanced at sites close to the subsurface defect, whereas dissociation is unfavorable at all sites. The adsorption is accompanied by the transfer of the defect electrons to O-2-derived electronic states in the anatase surface band gap. Peroxide species (O-2(2-), O-O = 1.48 angstrom) are stable when the number of adsorbed O-2 molecules is less or equal the number of defects, whereas superoxide species (O-2(-), O-O = 1.33 angstrom) become more favorable at coverages exceeding approximately 1.5 O-2 molecules per oxygen vacancy.
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