Theoretical investigation of the adsorption of methanol on the (110) surface of g-alumina
De Vito, David A.; Gilardoni, Francois; Kiwi-Minsker, Lioubov; Morgantini, Pierre-Yves; Porchet, Stephane; Renken, Albert; Weber, Jacques
1999

Résumé

The adsorption of MeOH on the (110) surface of g-alumina was studied using both ab initio and d. functional theory quantum chem. methods. A [Al3O9H10]+ cluster model comprising one tetrahedral and 2 octahedral Al cations were used to describe the surface and the mechanism of adsorption of MeOH. This has allowed one to rationalize the stable structures of adsorbate and the mode of bonding. The IR frequency shifts between the gas phase and the adsorbed species were also calcd. and they exhibit good agreement with expt. [on SciFinder (R)]

Détails

Titre Theoretical investigation of the adsorption of methanol on the (110) surface of g-alumina
Auteur(s) De Vito, David A. ; Gilardoni, Francois ; Kiwi-Minsker, Lioubov ; Morgantini, Pierre-Yves ; Porchet, Stephane ; Renken, Albert ; Weber, Jacques
Publié dans Journal of Molecular Structure: THEOCHEM
Volume 469
Pages 7-14
Date 1999
Mots-clés (libres)
Note CAN 131:303742 66-3 Surface Chemistry and Colloids Department of Physical Chemistry,University of Geneva,Geneva,Switz. Journal 0166-1280 written in English. 67-56-1 (Methanol); 1344-28-1 (Alumina) Role: PEP (Physical, engineering or chemical process), PRP (Properties), PROC (Process) (theor. investigation of adsorption of methanol on (110) surface of g-alumina); 120-80-9 (Catechol) Role: MSC (Miscellaneous) (theor. investigation of adsorption of methanol on (110) surface of g-alumina carried out to understand methylation of)
DOI https://doi.org/10.1016/S0166-1280(98)00511-9
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Le document apparaît dans Production scientifique et compétences > SB - Faculté des sciences de base > SB Archives > LGRC - Laboratoire de génie de la réaction chimique
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Date de création de la notice 2006-04-18