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

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.