Surface Energies and Heats of Oxygen Adsorption in Ceria/Ceria-Zirconia Solid Solutions: Analysis by Semiempirical Interacting Bonds Method Full article
Journal |
Reaction Kinetics and Catalysis Letters
ISSN: 0133-1736 , E-ISSN: 1588-2837 |
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Output data | Year: 2002, Volume: 76, Number: 1, Pages: 111-116 Pages count : 6 DOI: 10.1023/A:1015673630051 | ||||||
Tags | Ceria, Ceria-zirconia solid solutions, Heats of oxygen adsorption, Semiempirical calculations, Surface energies | ||||||
Authors |
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Affiliations |
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Funding (1)
1 | International Association for the Promotion of Co-operation with Scientists from the New Independent States of the Former Soviet Union | IR-97-402 |
Abstract:
Semiempirical Interacting Bonds Method (IBM) in the slab approximation with due regard to relaxation after the free surface formation was used to calculate the surface energies and enthalpies of oxygen adsorption on the surface of ceria-based solid solutions. The IBM-estimated surface energies agree well with the published values obtained using electrostatic models or the periodic ab initio Hartree-Fock code CRYSTAL. The most weakly bound forms of the surface oxygen appear to be located at the (111) face on the cerium cations which have complex defects of non-stoichiometry in the subsurface layer.
Cite:
Bulgakov N.N.
, Sadykov V.A.
, Lunin V.V.
, Kemnitz E.
Surface Energies and Heats of Oxygen Adsorption in Ceria/Ceria-Zirconia Solid Solutions: Analysis by Semiempirical Interacting Bonds Method
Reaction Kinetics and Catalysis Letters. 2002. V.76. N1. P.111-116. DOI: 10.1023/A:1015673630051 WOS Scopus РИНЦ
Surface Energies and Heats of Oxygen Adsorption in Ceria/Ceria-Zirconia Solid Solutions: Analysis by Semiempirical Interacting Bonds Method
Reaction Kinetics and Catalysis Letters. 2002. V.76. N1. P.111-116. DOI: 10.1023/A:1015673630051 WOS Scopus РИНЦ
Dates:
Submitted: | Feb 7, 2002 |
Accepted: | Feb 20, 2002 |
Published print: | May 1, 2002 |
Identifiers:
Web of science | WOS:000176049900014 |
Scopus | 2-s2.0-0036431769 |
Elibrary | 13408188 |
Chemical Abstracts | 2002:479138 |
Chemical Abstracts (print) | 137:24659 |
OpenAlex | W331135558 |