Quantum Chemical Studies of Localisation and Hydration of Ca2+ and Mg2+ Cations in the Clinoptilolite 8- and 10-member Rings
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- AKSENENKO Eugene V.
- <I>Institute of Colloid Chemistry and Chemistry of Water, Ukrainian National Academy of Sciences</I>
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- TARASEVICH Yuri I.
- <I>Institute of Colloid Chemistry and Chemistry of Water, Ukrainian National Academy of Sciences</I>
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Abstract
To study the energetic and structural characteristics of the systems involved in the Ca2+ ↔ Mg2+ ion exchange at clinoptilolite, the quantum chemical modelling was performed of several clusters representing the portion of the heulandite lattice which involve one 10-member (10M) ring containing the isomorphic substitution, one 8-member (8M) ring also containing the isomorphic substitution, and adjacent 4- and 5-member rings. It was shown that, while for dehydrated systems the localisation of Mg2+ ion in the 10M ring and Ca2+ ion in the 8M ring is preferable, for the partially hydrated systems the localisation of Ca2+ ion in the 10M ring and Mg2+ ion in the 8M ring is favourable, with the energetic yield of corresponding ion exchange reaction of the order of 100 kJ/mol.
Journal
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- Journal of Ion Exchange
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Journal of Ion Exchange 14 (Supplement), 17-20, 2003
Japan Society of Ion Exchange
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Details 詳細情報について
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- CRID
- 1390001204435733120
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- NII Article ID
- 130004162261
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- NII Book ID
- AN10185781
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- ISSN
- 18843360
- 0915860X
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- NDL BIB ID
- 6682492
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- Text Lang
- en
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- Data Source
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- Abstract License Flag
- Disallowed