CO chemisorption at metal surfaces and overlayers

by B. Hammer, Y. Morikawa and J. K. Nørskov

Phys. Rev. Lett. 76, 2141 (1996).

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 2pi* and 5sigma 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.