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.
Titolo: | Study of electrostatic properties in three model sodalites: a different perspective on Bronsted acidity and host-guest interactions in zeolitic cages | |
Autori: | ||
Data di pubblicazione: | 1999 | |
Serie: | ||
Handle: | http://hdl.handle.net/11383/14925 | |
Appare nelle tipologie: | Articolo in Volume |
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