Cited by 95Zeolite Catalysis and SynthesisChemical Synthesis and CharacterizationClay minerals and soil interactions

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Modelling the effect of water on cation exchange in zeolite A

F. Manon Higgins, Nora Henriette de Leeuw, Stephen C. Parker·2002·Journal of Materials Chemistry

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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.

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Authors: Higgins, F. M., de Leeuw, N. H., & Parker, S. C.
Affiliations: British Nuclear Fuel Limited (United Kingdom) (GB)
University of Reading (GB)
University of Bath (GB)
Corresponding author: Nora Henriette de Leeuw
ORCID: Nora Henriette de Leeuw
Stephen C. Parker
Venue: Journal of Materials Chemistry
Publisher: Royal Society of Chemistry (RSC)
Published: 2001-11-26
Volume: 12
Issue: 1
Pages: 124-131
ISSN: 0959-9428 (ISSN-L)
1364-5501
DOI: 10.1039/b104069n
OpenAlex: W1892167034
Semantic Scholar: 817cba47deb07234be98ee021ec0855698801a77
Cited by: 95
References: 32
Citations by year: 2026: 3 · 2025: 1 · 2024: 4 · 2023: 3 · 2022: 1 · 2021: 4 · 2020: 3 · 2019: 6 · 2018: 4 · 2017: 3 · 2016: 8 · 2015: 2 · 2014: 2 · 2013: 5
FWCI: 3.33
Type: journal article
Language: en
Open access: closed
Locations: Journal of Materials Chemistry (publishedVersion)
UCL Discovery (University College London) (submittedVersion)
Topics: Physical Sciences › Chemistry › Inorganic Chemistry › Zeolite Catalysis and Synthesis
Physical Sciences › Environmental Science › Waste Management and Disposal › Chemical Synthesis and Characterization
Physical Sciences › Earth and Planetary Sciences › Geochemistry and Petrology › Clay minerals and soil interactions
Keywords: zeolite A, cation exchange, hydration, water molecules, extra-framework cations, sodium ions, calcium ions, cesium ions, barium ions, cadmium ions, strontium ions, alpha-cage, β-cage, ion adsorption, energy minimization

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Modelling the effect of water on cation exchange in zeolite A

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