期刊
JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 11, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3336015
关键词
alloys; catalysis; catalysts; density functional theory; electronic structure; EXAFS; XANES
资金
- U.S. Department of Energy DOE-BES, Division of Chemical Sciences [FG-02-05ER15686]
- NSF [CTS-CAREER 0543067, NSF CBET 0756255]
- ONR [N00014010810122]
- DuPont Corporation
- Camille & Henry Dreyfus Foundation
We have used X-ray absorption spectroscopy and quantum chemical density functional theory calculations to identify critical features in the electronic structure of different sites in alloys that govern the local chemical reactivity. The measurements led to a simple model relating local geometric features of a site in an alloy to its electronic structure and chemical reactivity. The central feature of the model is that the formation of alloys does not lead to significant charge transfer between the constituent metal elements in the alloys, and that the local electronic structure and chemical reactivity can be predicted based on physical characteristics of constituent metal elements in their unalloyed form.
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