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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
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1.
1.B. Hammer, Y. Morikawa, and J. K. Nørskov, Phys. Rev. Lett. 76, 2141 (1996).
http://dx.doi.org/10.1103/PhysRevLett.76.2141
2.
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).
http://dx.doi.org/10.1103/PhysRevLett.99.016105
3.
3.J. K. Nørskov, Phys. Rev. B 26, 2875 (1982).
http://dx.doi.org/10.1103/PhysRevB.26.2875
4.
4.B. Hammer and J. K. Nørskov, Surf. Sci. 343, 211 (1995).
http://dx.doi.org/10.1016/0039-6028(96)80007-0
5.
5.J. Greeley, J. K. Nørskov, and M. Mavrikakis, Annu. Rev. Phys. Chem. 53, 319 (2002).
http://dx.doi.org/10.1146/annurev.physchem.53.100301.131630
6.
6.J. Greeley, T. F. Jaramillo, J. Bonde, I. Chorkendorff, and J. K. Nørskov, Nature Mater. 5, 909 (2006).
http://dx.doi.org/10.1038/nmat1752
7.
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).
http://dx.doi.org/10.1002/anie.200504386
8.
8.J. K. Nørskov, T. Bligaard, J. Rossmeisl, and C. H. Christensen, Nat. Chem. 1, 37 (2009).
http://dx.doi.org/10.1038/nchem.121
9.
9.B. Hammer and J. K. Nørskov, Nature (London) 376, 238 (1995).
http://dx.doi.org/10.1038/376238a0
10.
10.N. Markovic, H. Gasteiger, and P. N. Ross, J. Electrochem. Soc. 144, 1591 (1997).
http://dx.doi.org/10.1149/1.1837646
11.
11.A. Yamakata, T. aki Ishibashi, and H. Onishi, J. Mol. Catal. A: Chem. 199, 85 (2003).
http://dx.doi.org/10.1016/S1381-1169(03)00021-9
12.
12.J. Greeley, T. F. Jaramillo, J. Bonde, I. B. Chorkendorff, and J. K. Nørskov, Nat. Chem. 1, 552 (2009).
http://dx.doi.org/10.1038/nchem.367
13.
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.
14.
14.J. R. Kitchin, J. K. Nørskov, M. A. Barteau, and J. G. Chen, J. Chem. Phys. 120, 10240 (2004).
http://dx.doi.org/10.1063/1.1737365
15.
15.R. A. van Santen and G. J. Kramer, Chem. Rev. (Washington, D.C.) 95, 637 (1995).
http://dx.doi.org/10.1021/cr00035a008
16.
16.J. J. Mortensen, B. Hammer, and J. K. Nørskov, Surf. Sci. 414, 315 (1998).
http://dx.doi.org/10.1016/S0039-6028(98)00311-2
17.
17.B. Hammer, Top. Catal. 37, 3 (2006).
http://dx.doi.org/10.1007/s11244-006-0004-y
18.
18.J. R. Schrieffer, J. Vac. Sci. Technol. 9, 561 (1972).
http://dx.doi.org/10.1116/1.1317718
19.
19.W. A. Harrison, Electronic Structure and the Properties of Solids: The Physics of the Chemical Bond (Dover, New York, 1989).
20.
20.E. Nikolla, J. Schwank, and S. Linic, J. Am. Chem. Soc. 131, 2747 (2009).
http://dx.doi.org/10.1021/ja809291e
21.
21.N. Schweitzer, H. Xin, E. Nikolla, J. T. Miller, and S. Linic, Top. Catal. 53, 348 (2010).
http://dx.doi.org/10.1007/s11244-010-9448-1
22.
22.H. Xin, N. Schweitzer, E. Nikolla, and S. Linic, J. Chem. Phys. 132, 111101 (2010).
http://dx.doi.org/10.1063/1.3336015
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/content/aip/journal/jcp/132/22/10.1063/1.3437609
2010-06-09
2014-09-02

Abstract

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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Scitation: Communications: Exceptions to the d-band model of chemisorption on metal surfaces: The dominant role of repulsion between adsorbate states and metal d-states
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/22/10.1063/1.3437609
10.1063/1.3437609
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