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

FERREIRA, MARÍA LUJÁN; RUEDA, ELSA HAYDEÉ

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

ELSEVIER SCIENCE BV

Año: 2002 vol. 178 p. 147 - 160

1381-1169

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. © 2002 Elsevier Science B.V. All rights reserved.