CO Chemisorption at Metal Surfaces and Overlayers

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^* and 5 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.