Theoretical study of CO chemisorption on nickel and copper surfaces

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Abstract
A comparative study of the chemisorption of CO on Ni(001) and Cu(001) surfaces has been performed. The study is based on an analysis of the electronic structure of (M)5CO clusters obtained from self‐consistent field Xα scattered‐wave calculations. The electron orbital formed principally by the 5σ orbital on CO was found to be mainly responsible for the bonding of the CO molecule to the metal surface for both the CO/Ni and CO/Cu systems. The different occupation of the antibonding 7a1 orbital in the two clusters is believed to be the major reason for the large difference observed in the measured heats of adsorption of CO on Ni and Cu surfaces. It was found also that metal atoms transfer electronic charge to the antibonding π*‐like orbital of CO. A possible correlation between the amount of the charge transfered and the relative ease of dissociation of CO molecules on metal surfaces is discussed.