Abstract
Plane-wave pseudopotential Density Functional Theory (DFT) periodic slab calculations have been performed to investigate carbon monoxide adsorption on the (1
1
1) surface of Cu
2O. 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
Å and that of C–O was 1.15
Å. From the Density of States (DOS) plots, a distinct stabilization of both the Cu
3d and CO 5σ is observed with predominant back-bonding to CO 2π* from Cu. A red shift of −26
cm
−1 in the C–O stretch was found in good agreement with experimental results.