Study of Electrostatic Properties in three model sodalites: a different perspective on Bronsted acidity and host-guest interactions in zeolitic cages

摘要

Ab initio ground state densities have been used to calculate electrostatic potential surfaces in three hypothetical high-silica sodalites: Na[AlSi_(11)O_(24)], H[AlSi_(11)O_(24)] and H[GaSi_(11)O_(24)]. 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.