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Lattice relaxation of zeolites

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Abstract

Quantum-chemical cluster calculations as well as solid-state chemical lattice-calculations indicate that zeolitic SiO2- and AlPO4-structures are flexible structures. The structures reflect the subtle balance of electrostatic and covalent interactions. The different electrostatic interactions lower the symmetry of layered AlPO4-structures compared to that of the corresponding SiO2-compounds. The result is a smaller zeolite-channel dimension for the AlPO4-structure compared to that of the corresponding SiO2-network. Deprotonation of the zeolite-lattice leads to large local changes in geometry that changes acidity compared to that predicted for a non-flexible lattice. Changes in lattice vibrational frequencies are consistent with the theoretically predicted relaxation of the zeolite-lattice.

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Authors and Affiliations

  1. Schuit Institute of Catalysis, Laboratory of Inorganic Chemistry and Catalysis, Eindhoven University of Technology, P.O. Box 513, 5600, MB Eindhoven, The Netherlands

    R. A. van Santen, A. J. M. de Man, W. P. J. H. Jacobs & E. H. Teunissen

  2. Koninklijke/Shell-Laboratorium, Amsterdam (Shell Research B.V.), P.O. Box 3003, 1003, AA Amsterdam, The Netherlands

    G. J. Kramer

Authors
  1. R. A. van Santen
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  2. A. J. M. de Man
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  3. W. P. J. H. Jacobs
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  4. E. H. Teunissen
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  5. G. J. Kramer
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van Santen, R.A., de Man, A.J.M., Jacobs, W.P.J.H. et al. Lattice relaxation of zeolites. Catal Lett 9, 273–285 (1991). https://doi.org/10.1007/BF00773185

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