Abstract

A database of ab initio calculations of the chemisorption energy of CO over Ni(111), Cu(111), Ru(0001), Pd(111), Ag(111), Pt(111), Au(111), $\mathrm{Cu}{}_{3}$Pt(111), and some metallic overlayer structures is presented. The trends can be reproduced with a simple model describing the interaction between the metal $d$ states and the CO $2{\ensuremath{\pi}}^{*}$ and 5 $\ensuremath{\sigma}$ states, renormalized by the metal $\mathrm{sp}$ continuum. Our model rationalizes the results by Rodriguez and Goodman [Science 257, 897 (1992)] showing a strong correlation between the CO chemisorption energy and the surface core level shift.

Keywords

OverlayerChemisorptionMetalMaterials scienceAb initioAb initio quantum chemistry methodsSigmaCrystallographyAtomic physicsPhysical chemistryPhysicsCondensed matter physicsChemistryMoleculeAdsorptionQuantum mechanicsMetallurgy

Affiliated Institutions

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Publication Info

Year
1996
Type
article
Volume
76
Issue
12
Pages
2141-2144
Citations
1454
Access
Closed

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Cite This

Bjørk Hammer, Yoshitada Morikawa, Jens K. Nørskov (1996). CO Chemisorption at Metal Surfaces and Overlayers. Physical Review Letters , 76 (12) , 2141-2144. https://doi.org/10.1103/physrevlett.76.2141

Identifiers

DOI
10.1103/physrevlett.76.2141