Local reactivity index as descriptor of benzene adsorption in cluster models of exchanged zeolite-Y

Santos, JC; Chamorro, E.; Contreras R.; Fuentealba P.

Abstract

The adsorption of benzene over sites I, II and III of Cu- and Na-exchanged zeolite-Y, has been studied using the energy profiles for the host-guess interaction, and electronic descriptors of reactivity such as the electronic chemical potential and a local ?k index recently defined. Both, the energy and the reactivity index based models consistently complement each other to give a correct interpretation of the reactivity and selectivity patterns experimentally established for these systems. © 2003 Elsevier B.V. All rights reserved.

Más información

Título según WOS: Local reactivity index as descriptor of benzene adsorption in cluster models of exchanged zeolite-Y
Título según SCOPUS: Local reactivity index as descriptor of benzene adsorption in cluster models of exchanged zeolite-Y
Título de la Revista: CHEMICAL PHYSICS LETTERS
Volumen: 383
Número: 05-jun
Editorial: Elsevier
Fecha de publicación: 2004
Página de inicio: 612
Página final: 616
Idioma: English
URL: http://linkinghub.elsevier.com/retrieve/pii/S0009261403020803
DOI:

10.1016/j.cplett.2003.11.083

Notas: ISI, SCOPUS