期刊
JOURNAL OF CHEMISTRY
卷 2015, 期 -, 页码 -出版社
HINDAWI LTD
DOI: 10.1155/2015/932616
关键词
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资金
- National Natural Science Foundation of China [21303048]
- Hunan Provincial Natural Science Foundation of China [13JJ4101]
- Construct Program of the Key Discipline in Hunan Province (Applied Chemistry)
- Doctoral Start-up Fund of Hunan University of Arts and Science
Developing Pd-lean catalysts for oxygen reduction reaction (ORR) is the key for large-scale application of proton exchange membrane fuel cells (PEMFCs). In the present paper, we have proposed a multiple-descriptor strategy for designing efficient and durable ORR Pd-based alloy catalysts. We demonstrated that an ideal Pd-based bimetallic alloy catalyst for ORR should possess simultaneously negative alloy formation energy, negative surface segregation energy of Pd, and a lower oxygen binding ability than pure Pt. By performing detailed DFT calculations on the thermodynamics, surface chemistry and electronic properties of Pd-M alloys, Pd-V, Pd-Fe, Pd-Zn, Pd-Nb, and Pd-Ta, are identified theoretically to have stable Pd segregated surface and improved ORR activity. Factors affecting these properties are analyzed. The alloy formation energy of Pd with transition metals M can be mainly determined by their electron interaction. This may be the origin of the negative alloy formation energy for Pd-M alloys. The surface segregation energy of Pd is primarily determined by the surface energy and the atomic radius of M. The metals M which have smaller atomic radius and higher surface energy would tend to favor the surface segregation of Pd in corresponding Pd-M alloys.
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