Plane-wave pseudopotential density functional theory periodic slab calculations of CO adsorption on Cu2O(111) surface

Plane-wave pseudopotential Density Functional Theory (DFT) periodic slab calculations have been performed to investigate carbon monoxide adsorption on the (111) surface of Cu2O. Negligible relaxation of this surface was found (surface energy = 0.71 J m(-2)), consistent with its non-polar nature. The on-top-Cu site of CO adsorption is favoured, with a binding energy of 1.50 eV. After adsorption, the Cu-C bond distance was found to be 1.82 angstrom and that of C-O was 1.15 angstrom. From the Density of States (DOS) plots, a distinct stabilization of both the Cu 3d and CO 5 sigma is observed with predominant back-bonding to CO 2 pi* from Cu. A red shift of -26 cm(-1) in the C-O stretch was found in good agreement with experimental results. (c) 2005 Elsevier B.V. All rights reserved.