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Theoretical characterization of alumina and sulfated-alumina catalysts for n-butene isomerization

✍ Scribed by Marı́a Luján Ferreira; Elsa Haydeé Rueda

Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
368 KB
Volume
178
Category
Article
ISSN
1381-1169

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✦ Synopsis

A theoretical study was carried out in order to characterize the changes produced by the presence of sulfate on the alumina surface. A molecular orbital approach of the extended Hückel (EH) type together with dynamic molecular calculation were performed to evaluate adsorption and desorption energies of the intermediate species for skeletal and double-bond isomerization reactions of n-butene The bimolecular and monomolecular mechanisms for skeletal isomerization were evaluated.

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