Abstract
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.
| Original language | English (US) |
|---|---|
| Article number | 111101 |
| Journal | Journal of Chemical Physics |
| Volume | 132 |
| Issue number | 11 |
| DOIs | |
| State | Published - 2010 |
Funding
We gratefully acknowledge the support of the U.S. Department of Energy DOE-BES, Division of Chemical Sciences (Grant No. FG-02-05ER15686), NSF (Grant Nos. CTS-CAREER 0543067 and NSF CBET 0756255), and ONR (Grant No. N00014010810122). S.L. also acknowledges the DuPont Young Professor grant by DuPont Corporation and the Camille Dreyfus Teacher-Scholar Award from the Camille & Henry Dreyfus Foundation.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry