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Issue 1, 2002
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Modelling the effect of water on cation exchange in zeolite A

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Abstract

Classical energy minimisation techniques have been employed to model the effect of hydration on the adsorption behaviour of extra-framework cations Na+, Cs+, Ca2+, Ba2+, Cd2+ and Sr2+ in zeolite A. The experimental structure of zeolite CaNa-A (Si/Al = 1) is reproduced accurately, while the energetically preferred position for water molecules is calculated to be inside the α-cage, in agreement with experiment. The preferential locations for the sodium and calcium ions in the hydrated zeolite A are governed by the water molecules and are calculated in the siliceous structure to be the β-cages (S6R position) for Na+ and β-cages (S6R′ positions) for Ca2+. These locations are in agreement with experimental findings of zeolite A structures, but have not previously been calculated for the calcium position.

Graphical abstract: Modelling the effect of water on cation exchange in zeolite A

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Publication details

The article was received on 09 May 2001, accepted on 15 Oct 2001 and first published on 26 Nov 2001


Article type: Paper
DOI: 10.1039/B104069N
Citation: J. Mater. Chem., 2002,12, 124-131
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    Modelling the effect of water on cation exchange in zeolite A

    F. M. Higgins, N. H. de Leeuw and S. C. Parker, J. Mater. Chem., 2002, 12, 124
    DOI: 10.1039/B104069N

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