Ab initio ground state densities have been used to calculate electrostatic potential surfaces in three hypothetical high-silica sodalites: Na[AlSi11O24], H[AlSi11O24] and H[GaSi11O24]. The results, in agreement with the conclusions of our recent works, also show that the investigation of electrostatic properties can provide an explanation at a microscopic level of the experimentally found higher catalytic activity of Al-substituted zeolites with respect to Ga-substituted ones.
Study of electrostatic properties in three model sodalites: a different perspective on Bronsted acidity and host-guest interactions in zeolitic cages
FOIS, ETTORE SILVESTRO;TABACCHI, GLORIA
1999-01-01
Abstract
Ab initio ground state densities have been used to calculate electrostatic potential surfaces in three hypothetical high-silica sodalites: Na[AlSi11O24], H[AlSi11O24] and H[GaSi11O24]. The results, in agreement with the conclusions of our recent works, also show that the investigation of electrostatic properties can provide an explanation at a microscopic level of the experimentally found higher catalytic activity of Al-substituted zeolites with respect to Ga-substituted ones.
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