Abstract
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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