A Density Functional Study of CO Adsorption on Three- and Five-Coordinate Al in Oxide Systems Full article
Journal |
Catalysis Letters
ISSN: 1011-372X , E-ISSN: 1572-879X |
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Output data | Year: 1996, Volume: 40, Number: 3-4, Pages: 183-188 Pages count : 6 DOI: 10.1007/BF00815280 | ||||||
Tags | Adsorption-induced frequency shifts, Cluster models, CO probe, Coordinatively unsaturated Al ions, Density functional calculations, Lewis acidity | ||||||
Authors |
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Affiliations |
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Funding (3)
1 | Volkswagen Foundation | I/68 691 |
2 | Bayerischer Forschungsverbund Katalyse | |
3 | German Research Foundation |
Abstract:
Conventional cluster models of strong and medium strength Lewis acid sites in alumina and zeolites, three-coordinate [Al(OH)3] and five-coordinate [Al(OH)3(OH2)2] respectively, are studied with the help of a density functional method. A constraint space orbital variation analysis reveals that the charge transfer from probe CO molecules adsorbed on cationic Al centre and the CO polarization comprise essential contributions to the adsorption energyDe. An analysis of the adsorption-induced C-O frequency shiftδΩ(C-O) is also provided. Structural modifications of the Lewis acid sites are considered with respect to their influence onDe andδΩ(C-O). A comparison of the measured and calculated C-O frequency shifts supports a hypothesis on the existence of Lewis acid sites in oxides in the form of four-coordinate Al cations.
Cite:
Neyman K.M.
, Nasluzov V.A.
, Zhidomirov G.M.
A Density Functional Study of CO Adsorption on Three- and Five-Coordinate Al in Oxide Systems
Catalysis Letters. 1996. V.40. N3-4. P.183-188. DOI: 10.1007/BF00815280 WOS Scopus РИНЦ
A Density Functional Study of CO Adsorption on Three- and Five-Coordinate Al in Oxide Systems
Catalysis Letters. 1996. V.40. N3-4. P.183-188. DOI: 10.1007/BF00815280 WOS Scopus РИНЦ
Dates:
Submitted: | Mar 28, 1996 |
Accepted: | May 14, 1996 |
Published print: | Sep 1, 1996 |
Identifiers:
Web of science | WOS:A1996VE92300009 |
Scopus | 2-s2.0-0000062813 |
Elibrary | 13246651 |
Chemical Abstracts | 1996:526346 |
Chemical Abstracts (print) | 125:178324 |
OpenAlex | W2039790353 |