Abstract
The adsorption of N 2 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.
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