A comparative study of CO and NO chemisorption on Cu2O(111) and Ag2O(111) non-polar surfaces

The chemisorption of XO (X = C and N) on the isoelectronic and isostructural M2O(111) (M = Cu and Ag) non-polar surfaces has been theoretically investigated. Two molecular orientations, X-and O-down, have been considered. Total energy calculations indicate that the X-down bonding is stronger than O-down for both substrates. Both OX --> Cu(I) sigma donation and Cu(I) --> XO pi backdonation participate to the adsorbate-substrate bonding, while the OX-Ag(I) interaction is characterized by a poorer OX --> Ag(I) sigma donation and a negligible Ag(I) --> XO pi backdonation.