title: Theoretical study of vanadium oxides interaction with Y-zeolite.
abstract: A current problem about oils and feedstock in fluid catalytic cracking (FCC) is the continuous cumulative deposition of metal contaminants on the catalyst, resulting in important modifications of its properties. Vanadium plays a detrimental role on the catalyst components because enhances the destruction of the Y-zeolite structure during regeneration stage when it is exposed by steam and oxygen at high temperatures. Knowledge of the mechanism interaction of vanadium with the catalyst is important to improve FCC performance. Quantum Molecular Dynamics calculations were done introducing the VO, V2O3, VO2 or V2O5 molecules at the center of a Y-zeolite ring simulating regeneration conditions. The results indicate that the principal reaction is carried out among the zeolite and the vanadium atoms of molecules. This happens, when interaction is presented, since the loss of a hydrogen atom of the active place causes high degree of oxygen reactivity.
authors.affiliation: Instituto de Investigaciones en Materiales-Universidad Nacional Autónoma de México, AP 70-360, 04510 México DF, México.
authors.forename: M
authors.initials: M
authors.lastname: Arroyo
authors.forename: L E
authors.initials: LE
authors.lastname: Sansores
authors.forename: R
authors.initials: R
authors.lastname: Salcedo
authors.forename: J A
authors.initials: JA
authors.lastname: Montoya