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Article Dans Une Revue Journal of Molecular Catalysis A: Chemical Année : 2001

An ab initio study of adsorption related properties of diatomic molecules in zeolites

Frederik Tielens
P Geerlings
  • Fonction : Auteur

Résumé

A perturbational approach (M-method) for the calculation of the interaction energies of N(2), O(2), Ar and CO in zeolite cavities is presented. The calculation method is compared with the `molecule in point charge environment' calculation and a full ab initio calculation tested along an axis connecting the center of the cavity with a site II cation. The Henry constants, heats of adsorption and separation constants for N(2), O(2) and Ar in a NaY zeolite are obtained using the `molecule in point charge environment' method and the present approximation. Different grid sizes were considered depending on the distance between adsorbing system and cation. A promising result, in particular for the separation constants. was found using the Van der Waals and ionic radii for the grid delimitation and the M-method calculated on the B3LYP/6-31G* level. CO was added as a final test system with lower symmetry. (C) 2001 Elsevier Science B.V. All rights reserved.

Domaines

Matériaux

Dates et versions

hal-01361389 , version 1 (07-09-2016)

Identifiants

Citer

Frederik Tielens, P Geerlings. An ab initio study of adsorption related properties of diatomic molecules in zeolites. Journal of Molecular Catalysis A: Chemical, 2001, 166 (1), pp.175-187. ⟨10.1016/S1381-1169(00)00456-8⟩. ⟨hal-01361389⟩
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