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An ab initio study of CO adsorption on ceria(1 1 0)
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
2005 (English)In: Chemical Physics, 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(1 1 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 ≈−30 cm−1 and a blueshift of ≈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
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-75828DOI: doi:10.1016/j.chemphys.2005.06.012OAI: oai:DiVA.org:uu-75828DiVA: diva2:103739
Available from: 2006-02-21 Created: 2006-02-21 Last updated: 2011-01-11

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Müller, CarstenBaudin, MicaelHermansson, Kersti

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