Ab initio calculations of CO physisorption on ceria(111)
2009 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 603, no 16, 2619-2623 p.Article in journal (Refereed) Published
Applying the method of increments, we have performed MP2 and CCSD(T) calculations for the physisorption of CO on a cerium site on the ceria(111) surface. Our calculations predict an interaction energy of -0.28 eV. We have compared our calculations to previous CCSD(T) calculations for the physisorption of CO on a cerium site on the ceria(110) surface and found a difference in the interaction energy that is related to the different structure of the two surfaces. On the ceria(110) surface only 30% of the interaction energy originate from electron correlation effects, but on the ceria(111) surface almost the entire binding energy (80%) is due to electron correlation effects. Analyses of the interaction energy contributions show that most of the electron correlation part originates from the interaction of CO with the O ions in the topmost surface layer.
Place, publisher, year, edition, pages
2009. Vol. 603, no 16, 2619-2623 p.
Ab initio quantum chemical methods and calculations, Physical adsorption, Cerium, Carbon monoxide
Research subject Quantum Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-101209DOI: 10.1016/j.susc.2009.06.014ISI: 000269415500040OAI: oai:DiVA.org:uu-101209DiVA: diva2:212076