Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9575246 | Chemical Physics | 2005 | 11 Pages |
Abstract
Hartree-Fock and DFT calculations are reported for the CO/CeO2(1Â 1Â 0) surface system. The electron density, electrostatic potential, atomic charges and projected electronic density of states have been calculated from an ECP-and-point-charge-embedded cluster model and is compared with periodic calculations. The agreement between the two surface models is reasonably good. A number of weakly bonding CO adsorption sites were found, with Eads (BSSE-corrected) ranging from 0.01 to 0.22 eV per adsorbed molecule. The two most favourable sites are found in the vicinity of surface cerium ions, with the CO molecule oriented in a tilted fashion, C-end down. The surface-induced CO stretching vibrational frequency shifts on these sites are a redshift of ââ30 cmâ1 and a blueshift of â25 cmâ1, respectively.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Carsten Müller, Christoph Freysoldt, Micael Baudin, Kersti Hermansson,