1979
DOI: 10.1021/j100482a023
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Quantum chemical study of the electronic structure of NA-X and NA-Y zeolites

Abstract: Models were proposed for the Na-X and Na-Y zeolites with four clusters containing up to 37 atoms. The electronic structure of this model was studied by the CNDO/2 method. Charge densities on individual atoms forming the zeolite skeleton for various Si:Al ratios were calculated. The type of coordination of the Na atom in the zeolite skeleton and the character of the bonding of the Na atoms in the skeleton were also studied.

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Cited by 68 publications
(12 citation statements)
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“…At longer times (stage II) and due to the Na + ion release, zeolite frameworks might have become unstable, especially in such high acidic solution, and suffered structural alteration with partial decay in the form of some silicon and aluminum cation evolution into the media. Under such conditions, the combined interaction of released Na + ions with the dissociated Si and Al were likely to precipitate an amorphous layer of sodium aluminosilicate on zeolite surfaces to protect and prevent more Na + ion release from zeolite assemblies and reached the steady-state release (Munthali et al 2015 ; Nagy et al 2011 ; Beran and Dubsky 1979 ). The whole zeolite dissolution profile can be seen in the light of the instability of their aluminosilicate structure in acidic media (Kuronen et al 2000 ; Wilkin and Barnes 1998 ).…”
Section: Resultsmentioning
confidence: 99%
“…At longer times (stage II) and due to the Na + ion release, zeolite frameworks might have become unstable, especially in such high acidic solution, and suffered structural alteration with partial decay in the form of some silicon and aluminum cation evolution into the media. Under such conditions, the combined interaction of released Na + ions with the dissociated Si and Al were likely to precipitate an amorphous layer of sodium aluminosilicate on zeolite surfaces to protect and prevent more Na + ion release from zeolite assemblies and reached the steady-state release (Munthali et al 2015 ; Nagy et al 2011 ; Beran and Dubsky 1979 ). The whole zeolite dissolution profile can be seen in the light of the instability of their aluminosilicate structure in acidic media (Kuronen et al 2000 ; Wilkin and Barnes 1998 ).…”
Section: Resultsmentioning
confidence: 99%
“…The strong adsorption selectivity of mordenite for Cs + and Lindetype A for Sr 2+ can be explained by looking at the differences in their ionic diameters, the CEC values of the zeolites [36], and apertures (pore opening size) of the zeolites (Linde-type A: 11.4Å, 6.6Å, 4.1Å and 2.2Å; mordenite: 7.0Å, 4.2Å and 3.6Å [20,35,42,43]. The adsorption selectivity of Sr 2+ by the zeolites had positive correlation to the CEC.…”
Section: Cs + Adsorptionmentioning
confidence: 99%
“…Short separation distances means that two cations are located close to each other, which is unfavorable because of their electrostatic repulsion. Protons are not really bound like a cation, but are in covalent form [27] and do, therefore, not undergo such a strong electrostatic repulsion with neighbouring cations.…”
Section: Resultsmentioning
confidence: 99%