期刊
JOURNAL OF MATERIALS SCIENCE
卷 51, 期 23, 页码 10400-10407出版社
SPRINGER
DOI: 10.1007/s10853-016-0260-6
关键词
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资金
- National Natural Science Foundation of China [11147006, 51401078, U1504108, 11474086]
- Program for Science & Technology Innovation Talents in Universities of Henan Province [15HASTIT016]
- Foundation for the key Young Teachers of Henan Province
- Key Technology Research and Development Program of Henan Province [152102210083, 142102210455]
- Science Foundation for the Excellent Youth Scholars of Henan Normal University [14YQ005]
- High Performance Computing Center of Henan Normal University
SnO2, as a highly stable and carbon-free catalyst, is widely used in proton exchange membrane fuel cell as support. In order to shed light on the mechanism of oxygen reduction reaction on SnO2, the activation of the oxygen atom and molecule on undoped and Pt-doped SnO2 was investigated using the first-principles method in this study. We found that: (a) the Pt dopants in the SnO2(110) surfaces are positively charged; (b) the O-vacancy sites are the most preferable for the adsorption of molecular oxygen; (c) O- species, the most reactive form of oxygen, are easy to be formed through the activation of molecular oxygen on the O-defect sites of the Pt-doped SnO2 surface; and (d) the synergetic effects of Pt dopant and O-vacancy would be the key to the O-2 activation. The current results shed light on the activation mechanism of oxygen species on undoped and Pt-doped SnO2 supports.
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