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

Juan C. Santos, Eduardo Chamorro, Renato Contreras, Patricio Fuentealba

Resultado de la investigación: Contribución a una revistaArtículo

7 Citas (Scopus)

Resumen

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 σk 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.

Idioma originalInglés
Páginas (desde-hasta)612-616
Número de páginas5
PublicaciónChemical Physics Letters
Volumen383
N.º5-6
DOI
EstadoPublicada - 15 ene 2004

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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