An ab initio study of CO adsorption on ceria(110)

Hartree-Fock and DFT calculations are reported for the CO/CeO2(110) 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 E-ads (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 approximate to-30 cm(-1) and a blueshift of approximate to 25 cm(-1), respectively. (c) 2005 Elsevier B.V. All rights reserved.