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Chemical Reactions of Alkanes Catalysed by Zeolites

  • Chapter
Theoretical Aspects of Heterogeneous Catalysis

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

Abstract

The chemical activation of light alkanes by acidic zeolites was studied by a combined Classical Mechanics/Quantum Mechanics approach. The diffusion and adsorption steps were investigated by Molecular Mechanics, Molecular Dynamics and Monte Carlo simulations. The chemical reactions step was studied at the DFT (B3LYP) level with 6–311G** basis sets and 3T and 5T clusters to represent the acid site of the zeolite.

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Author information

Authors and Affiliations

  1. Insttituto de Química Departamento de Físico-Química, Universidade Federal do Rio de Janeiro. Cidade Universitária, CT, Bloco A sala 412, Rio de Janeiro.R.J., 21949-900, Brazil

    E. A. Furtado & M. A. Chaer Nascimento

Authors
  1. E. A. Furtado
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  2. M. A. Chaer Nascimento
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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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© 2001 Kluwer Academic Publishers

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Furtado, E.A., Chaer Nascimento, M.A. (2001). Chemical Reactions of Alkanes Catalysed by Zeolites. 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_3

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  • DOI: https://doi.org/10.1007/0-306-47667-3_3

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-1-4020-0127-7

  • Online ISBN: 978-0-306-47667-9

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