期刊
CHEMICAL PHYSICS LETTERS
卷 499, 期 1-3, 页码 83-88出版社
ELSEVIER
DOI: 10.1016/j.cplett.2010.09.021
关键词
-
资金
- National Natural Science Foundation of China [10674042]
- Innovation Scientists and Technicians Troop Construction Projects of Henan Province, China [104200510014]
The adsorption, diffusion and dissociation of O-2 on the Pt-skin Pt3Ni(1 1 1) surface were investigated using the ab initio density functional theory (DFT) calculation. The adsorption of O-2 is less stable and the diffusion and dissociation of the adsorbed O-2 are weakened as compared to those on the Pt(1 1 1) surface. The mechanism for the high oxygen reduction reaction (ORR) activity of the Pt3Ni(1 1 1) surface is attributed to the weakening the adsorption of OH and other oxygenous intermediates produced by ORR, which therefore alleviates the poisoning to the catalyst. (c) 2010 Elsevier B. V. All rights reserved.
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