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Ab Initio Simulations of Zeolite Reactivity

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Theoretical Aspects of Heterogeneous Catalysis

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

Abstract

The ab initio pseudopotential plane wave DFT simulation of the structure and properties of zeolite active sites and elementary catalytic reactions are discussed through the example of the protonation of water and the first step in the protolytic cracking mechanism of saturated hydrocarbons.

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Authors and Affiliations

  1. Laboratoire de Chimie théorique, UMR CNRS 7565 Institut Nancéien de Chimie Moléculaire, Université Henri Poincaré Nancy I, B.P.239, F-54506, Vandoeuvre-lés-Nancy, France

    János G. Ángyán & Drew Parsons

  2. Laboratoire Analyse et Environnement, UMR CNRS 8587, Université ďEvry-Val ďEssonne, Boulevard F. Mitterrand, F-91025, Evry, France

    Yannick Jeanvoine

Authors
  1. János G. Ángyán
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  2. Drew Parsons
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  3. Yannick Jeanvoine
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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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Ángyán, J.G., Parsons, D., Jeanvoine, Y. (2001). Ab Initio Simulations of Zeolite Reactivity. 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_4

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  • DOI: https://doi.org/10.1007/0-306-47667-3_4

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-1-4020-0127-7

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