Vibrational properties of CO on ceria surfaces

The vibrational modes of CO adsorbed on stoichiometric (1 1 1), (1 10) and (100) ceria surfaces have been determined from first principles density functional theory corrected for Coulomb correlations (DFT + U), which provides a consistent description of stoichiometric and reduced ceria. On adsorption on the (110) and (100) 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. (c) 2006 Elsevier B.V. All rights reserved.