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) σ donation and Cu(I)→XO π backdonation participate to the adsorbate–substrate bonding, while the OX–Ag(I) interaction is characterized by a poorer OX→Ag(I) σ donation and a negligible Ag(I)→XO π backdonation.