Journal article
CO Chemisorption at Metal Surfaces and Overlayers
In
Physical Review Letters
—
1996, Volume 76, Issue 12, pp. 2141-2144
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), Cu3Pt(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 pi* and 5 sigma states, renormalized by the metal 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.
| Language: | English |
|---|---|
| Year: | 1996 |
| Pages: | 2141-2144 |
| ISSN: | 10797114 and 00319007 |
| Types: | Journal article |
| DOI: | 10.1103/PhysRevLett.76.2141 |
| ORCIDs: | Nørskov, Jens Kehlet |
Keywords
