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An ab initio study of CO adsorption on ceria(110)
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
2005 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 318, no 3, 180-190 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2005. Vol. 318, no 3, 180-190 p.
Keyword [en]
ab initio quantum chemical methods and calculations, physical adsorption, vibration of adsorbed molecules, cerium dioxide, carbon monoxide, low index single crystal surface, solid-gas interfaces, insulating surface, embedded-cluster calculations, carbon-monoxide, hartree-fock, cerium dioxide, oxide surfaces, ionic-crystal, infrared-spectroscopy, catalytic properties, computer-simulation, local defects
Identifiers
URN: urn:nbn:se:kth:diva-15229ISI: 000233709300002OAI: oai:DiVA.org:kth-15229DiVA: diva2:333270
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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