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Communications: Exceptions to the -band model of chemisorption on metal surfaces: The dominant role of repulsion between adsorbate states and metal -states
2.F. Abild-Pedersen, J. Greeley, F. Studt, J. Rossmeisl, T. R. Munter, P. G. Moses, E. Skulason, T. Bligaard, and J. K. Nørskov, Phys. Rev. Lett. 99, 016105 (2007).
7.V. Stamenkovic, B. S. Mun, K. J. Mayrhofer, P. N. Ross, N. M. Markovic, J. Rossmeisl, J. Greeley, and J. K. Nørskov, Angew. Chem., Int. Ed. 45, 2897 (2006).
13.The spin-unpolarized DFT calculations were performed using the ultrasoft pseudopotential plane-wave method with the generalized gradient approximation (GGA-PW91) coded in DACAPO. The wave-functions were expanded in plane-waves with an energy cutoff of 450 eV. The alloy surfaces were modeled by a slab separated by 10 Å of vacuum space. The adsorbates and top two layers were allowed to relax until the total force on the atoms was less than 0.05 eV/Å. In the surface unit cell, Monkhorst–Pack -points were used for the Brillouin-zone integration. Convergence of the results with respect to various calculation parameters was verified in all cases.
19.W. A. Harrison, Electronic Structure and the Properties of Solids: The Physics of the Chemical Bond (Dover, New York, 1989).
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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 -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 -band with the renormalized adsorbate states. The exceptions to the -band model are mainly associated with the adsorbates having almost completely filled valence shell, and the substrates with nearly fully occupied -band, e.g., OH, F, or Cl adsorption on metals and alloys characterized by or substrate surface atoms.
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