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Recent Advances in Computational Studies of Zeolites

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Book cover Spectroscopic and Computational Studies of Supramolecular Systems

Part of the book series: Topics in Inclusion Science ((TISC,volume 4))

Abstract

The use of computational techniques to study the structural stability of zeolites, their properties and technological applications is now an established practice. Zeolites are crystalline aluminosilicate materials with an open framework made up of an extensive linkage of TO4 tetrahedra joined together through the oxygen atoms. Their channels are naturally filled with water and exchangeable cations. Their ability to lose this water at high temperature and readsorb, not only water, but gases and vapours even at room temperature is related to their catalytic properties. In general, hydrated zeolites can be represented by the formula [1] : M+n x/n[(AlO2)x(SiO2)y].wH2O where M is the cation of valence n, w is the number of water molecules and y/x is the Si to Al ratio in the structure. The sum of x and y is the total number of tetrahedra in the crystallographic unit cell. The square brackets contain the framework atoms while the remaining atoms reside in specific sites in the channels. Nowadays, the synthetic emphasis has shifted from pure aluminosilicate zeolites to highly siliceous zeolites. An example of this is the pentasil group of zeolites with a unique channel structure and having shape selective catalytic properties. Isomorphous substitution of the tetrahedra sites of the framework by other atoms such as Be, B, Ge, P, Fe and Ga is also possible. Examples include the silicoaluminophosphate (SAPO) and the aluminophosphate (A1PO) series which are more properly referred to as molecular sieves [2–3] .

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Authors
  1. James O. Titiloye
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  2. Petra Tschaufeser
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  3. Stephen C. Parker
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Editors and Affiliations

  1. Environmental Science Division, Institute of Environmental and Biological Sciences, Lancaster University, UK

    J. E. D. Davies

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Titiloye, J.O., Tschaufeser, P., Parker, S.C. (1992). Recent Advances in Computational Studies of Zeolites. In: Davies, J.E.D. (eds) Spectroscopic and Computational Studies of Supramolecular Systems. Topics in Inclusion Science, vol 4. Springer, Dordrecht. https://doi.org/10.1007/978-94-015-7989-6_6

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