Laboratoire de Matériaux Catalytiques et Catalyse en Chimie Organique, UMR 5618 CNRS, Ecole Nationale Supérieure de Chime, 8 Rue de l'Ecole Normale 34296 Montpellier, Cedex 5 France
Surface Science, (1998), Vol. 397, Issues 1-3, Pages 395-405
PII: S0039-6028(97)00760-7
A. Goursot, A. Arbuznikov, and V. Vasilyev
Laboratoire de Matériaux Catalytiques et Catalyse en Chimie
Organique, UMR 5618 CNRS, Ecole Nationale Supérieure de
Chime, 8 Rue de l'Ecole Normale 34296 Montpellier, Cedex 5 France
The adsorption of N2 has been studied in different Na-LSX Zeolites, using, an embedded cluster approach. Embedded cation-molecule systems modeling sites II and sites III of ideal LSX zeolites (Si/Al = 1) have been treated quantum chemically, using a method based on density functional theory. Two experimental structures have been compared with two artificially modified structures. The adsorption strength of the cationic sites is correlated with the values of the electric field and electric field gradient in the supercages.
Author Keywords: Clusters; Density functional calculations; Equilibrium thermodynamics and statistical mechanics; Nitrogen; Physical adsorption; Solid-gas interfaces; Zeolites