Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5426682 | Surface Science | 2006 | 4 Pages |
Abstract
The vibrational modes of CO adsorbed on stoichiometric (1Â 1Â 1), (1Â 1Â 0) and (1Â 0Â 0) ceria surfaces have been determined from first principles density functional theory corrected for Coulomb correlations (DFTÂ +Â U), which provides a consistent description of stoichiometric and reduced ceria. On adsorption on the (1Â 1Â 0) and (1Â 0Â 0) surfaces we observe a strong red shift of the CO stretching mode upon adsorption consistent with the formation of a carbonate species and in good agreement with experimental data.
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Authors
Michael Nolan, Stephen C. Parker, Graeme W. Watson,