Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 132, Issue 22, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3437609
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Funding
- U.S. Department of Energy
- DuPont Corporation
- Camille & Henry Dreyfus Foundation
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We show that there is a family of adsorbate-substrate systems that do not follow the trends in adsorption energies predicted by the d-band model. A physically transparent model is used to analyze this phenomenon. We found that these adsorbate-substrate pairs are characterized by the repulsive interaction of the substrate d-band with the renormalized adsorbate states. The exceptions to the d-band model are mainly associated with the adsorbates having almost completely filled valence shell, and the substrates with nearly fully occupied d-band, e.g., OH, F, or Cl adsorption on metals and alloys characterized by d(9) or d(10) substrate surface atoms. (C) 2010 American Institute of Physics. [doi:10.1063/1.3437609]
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