Published in

Elsevier, Surface Science, 14(600), p. 175-178

DOI: 10.1016/j.susc.2006.05.015

Links

Tools

Export citation

Search in Google Scholar

Vibrational properties of CO on ceria surfaces

Journal article published in 2006 by Michael Nolan ORCID, Stephen C. Parker, Graeme W. Watson
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Red circle
Postprint: archiving forbidden
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

The vibrational modes of CO adsorbed on stoichiometric (1 1 1), (1 1 0) and (1 0 0) 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 (1 1 0) and (1 0 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.