Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9595250 | Surface Science | 2005 | 10 Pages |
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 Cu2O. Negligible relaxation of this surface was found (surface energy = 0.71 J mâ2), 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 Ã
and that of C-O was 1.15Â Ã
. From the Density of States (DOS) plots, a distinct stabilization of both the Cu 3d and CO 5Ï is observed with predominant back-bonding to CO 2Ï* from Cu. A red shift of â26 cmâ1 in the C-O stretch was found in good agreement with experimental results.
Related Topics
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Chemistry
Physical and Theoretical Chemistry
Authors
A. Soon, T. Söhnel, H. Idriss,