The density functional theory coupled to the molecular cluster approach has been used to study the bonding of CO and NO to the Cu2O(111) non-polar surface. Two molecular orientations, X-and O-down (X=C, N), at two distinct sites, mono-and three-coordinated, of the Cu2O(111) surface have been considered. Theoretical outcomes indicate that the former coordinative position is more favoured than the latter and that the X-down bonding is definitely stronger than the O-down one. Both XO-->Cu(I) sigma donation and Cu(I)-->XO pi backdonation participate in the adsorbate/substrate interaction. In agreement with literature experimental results, the C-O and N-O stretching frequencies are significantly red-shifted upon coordination.
A theoretical study of the CO and NO chemisorption on Cu2O(111)
Andrea Vittadini;
1997
Abstract
The density functional theory coupled to the molecular cluster approach has been used to study the bonding of CO and NO to the Cu2O(111) non-polar surface. Two molecular orientations, X-and O-down (X=C, N), at two distinct sites, mono-and three-coordinated, of the Cu2O(111) surface have been considered. Theoretical outcomes indicate that the former coordinative position is more favoured than the latter and that the X-down bonding is definitely stronger than the O-down one. Both XO-->Cu(I) sigma donation and Cu(I)-->XO pi backdonation participate in the adsorbate/substrate interaction. In agreement with literature experimental results, the C-O and N-O stretching frequencies are significantly red-shifted upon coordination.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
