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Theoretical Study of Reactions Catalyzed by Acidic Zeolite

  • Chapter
Book cover Theoretical Aspects of Heterogeneous Catalysis

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 8))

Abstract

After a general introduction on zeolites and their properties, we will show how the current quantum chemical methods allow nowadays the simulation of catalytic models that become more and more realistic. Predictability of activity, selectivity and stability based on known structures of catalysts can be considered the main aim of the theoretical approach to catalysis. Here for a particular class of heterogeneous catalysts, the acidic zeolites, and for a particular class of reactions, the aromatics isomerization reactions, we will describe a quantum mechanic study of a reaction pathway investigation. The cluster approach method as well as electronic structure periodic method will be used for this purpose.

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Author information

Authors and Affiliations

  1. Schuit Institute of Catalysis, Technical University of Eindhoven, PO. Box 513, 5600MB, Eindhoven, The Netherlands

    Xavier Rozanska & Rutger A. van Santen

  2. Total Fina Elf, European Research and Technical Center, B.P. 27, 76700, Harfleur, France

    François Hutschka

Authors
  1. Xavier Rozanska
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  2. Rutger A. van Santen
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  3. François Hutschka
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Editor information

Editors and Affiliations

  1. Harvard University, Cambridge, MA, USA

    W. N. Lipscomb

  2. Université Libre de Bruxelles, Belgium

    I. Prigogine

  3. Laboratoire de Chimie Physique, Paris, France

    J. Maruani

  4. Rutherford Appleton Laboratory, Oxfordshire, UK

    S. Wilson

  5. Royal Institute of Technology, Stockholm, Sweden

    H. Ågren

  6. Hebrew University of Jerusalem, Israel

    D. Avnir

  7. Florida State University, Tallahassee, FL, USA

    J. Cioslowski

  8. European Academy of Sciences, Paris, France

    R. Daudel

  9. Universität Würzburg, Am Hubland, Germany

    E. K. U. Gross

  10. ETH-Zentrum, Zürich, Switzerland

    W. F. van Gunsteren

  11. University of Tokyo, Japan

    K. Hirao

  12. Komensky University, Bratislava, Slovakia

    I. Hubač

  13. Tulane University, New Orleans, LA, USA

    M. P. Levy

  14. Simon Fraser University, Burnaby, BC, Canada

    G. L. Malli

  15. Università di Pisa, Italy

    R. McWeeny

  16. University of Saskatchewan, Saskatoon, SK, Canada

    P. G. Mezey

  17. Instituto de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brazil

    Marco Antonio Chaer Nascimento

  18. Polish Academy of Sciences, Poznan, Poland

    J. Rychlewski

  19. Yeshiva University, Bronx, NY, USA

    S. D. Schwartz

  20. Instituto de Estructura de la Materia, Madrid, Spain

    Y. G. Smeyers

  21. Cancer Research Center, Heidelberg, Germany

    S. Suhai

  22. Uppsala University, Sweden

    O. Tapia

  23. University of California, La Jolla, CA, USA

    P. R. Taylor

  24. Nottingham Trent University, UK

    R. G. Woolley

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Rozanska, X., van Santen, R.A., Hutschka, F. (2001). Theoretical Study of Reactions Catalyzed by Acidic Zeolite. In: Lipscomb, W.N., et al. Theoretical Aspects of Heterogeneous Catalysis. Progress in Theoretical Chemistry and Physics, vol 8. Springer, Dordrecht. https://doi.org/10.1007/0-306-47667-3_1

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  • DOI: https://doi.org/10.1007/0-306-47667-3_1

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