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Theoretical Aspects of Heterogeneous Catalysis

  • Book
  • © 2001

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Editors:
  1. W. N. Lipscomb

    1. Harvard University, Cambridge, USA

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  2. I. Prigogine

    1. Université Libre de Bruxelles, Belgium

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  3. J. Maruani

    1. Laboratoire de Chimie Physique, Paris, France

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  4. S. Wilson

    1. Rutherford Appleton Laboratory, UK

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  5. H. Ågren

    1. Royal Institute of Technology, Stockholm, Sweden

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  6. D. Avnir

    1. Hebrew University of Jerusalem, Israel

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  7. J. Cioslowski

    1. Florida State University, Tallahassee, USA

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  8. R. Daudel

    1. European Academy of Sciences, Paris, France

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  9. E. K. U. Gross

    1. Universität Würzburg, Am Hubland, Germany

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  10. W. F. Gunsteren

    1. ETH-Zentrum, Zürich, Switzerland

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  11. K. Hirao

    1. University of Tokyo, Japan

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  12. I. Hubač

    1. Komensky University, Bratislava, Slovakia

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  13. M. P. Levy

    1. Tulane University, New Orleans, USA

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  14. G. L. Malli

    1. Simon Fraser University, Burnaby, Canada

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  15. R. McWeeny

    1. Università di Pisa, Italy

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  16. P. G. Mezey

    1. University of Saskatchewan, Saskatoon, Canada

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  17. Marco Antonio Chaer Nascimento

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

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  18. J. Rychlewski

    1. Polish Academy of Sciences, Poznan, Poland

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  19. S. D. Schwartz

    1. Yeshiva University, Bronx, USA

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  20. Y. G. Smeyers

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

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  21. S. Suhai

    1. Cancer Research Center, Heidelberg, Germany

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  22. O. Tapia

    1. Uppsala University, Sweden

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  23. P. R. Taylor

    1. University of California, La Jolla, USA

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  24. R. G. Woolley

    1. Nottingham Trent University, UK

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

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Table of contents (10 chapters)

  1. Front Matter

    Pages i-ix
    Download chapter PDF

  2. Theoretical Study of Reactions Catalyzed by Acidic Zeolite

    • Xavier Rozanska, Rutger A. van Santen, François Hutschka
    Pages 1-28

  3. Quantum Chemical Modeling the Location of Extraframework Metal Cations in Zeolites

    • G. N. Vayssilov
    Pages 29-38

  4. Chemical Reactions of Alkanes Catalysed by Zeolites

    • E. A. Furtado, M. A. Chaer Nascimento
    Pages 39-75

  5. Ab Initio Simulations of Zeolite Reactivity

    • János G. Ángyán, Drew Parsons, Yannick Jeanvoine
    Pages 77-108

  6. Modelling of Oxide-Supported Metals

    • M. Alfredsson, S.T. Bromley, C.R.A. Catlow
    Pages 109-147

  7. Elementary Steps of Catalytic Processes on Metallic and Bimetallic Surfaces

    • F. Illas, C. Sousa, J.R.B. Gomes, A. Clotet, J.M. Ricart
    Pages 149-181

  8. Role of Point Defects in the Catalytic Activation of Pd Atoms Supported on the MgO Surface

    • G. Pacchioni, L. Giordano, A. M. Ferrari, S. Abbet, U. Heiz
    Pages 183-198

  9. The Valency Effect on Reaction Pathways in Heterogeneous Catalysis: Insight from Density Functional Theory Calculations

    • A. Michaelides, P. Hu
    Pages 199-215

  10. The Adsorption of Acetylene and Ethylene on Transition Metal Surfaces

    • C.G.P.M. Bernardo, J.A.N.F. Gomes
    Pages 217-240

  11. Theoretical Approaches of the Reactivity at MgO(100) and TiO2(110) Surfaces

    • Christian Minot
    Pages 241-249

  12. Back Matter

    Pages 251-257
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Keywords

About this book

Heterogeneous catalysis is a fascinating and complex subject of utmost importance in the present day. Its immense technological and economical importance and the inherent complexity of the catalytic phenomena have stimulated theoretical and experimental studies by a broad spectrum of scientists, including chemists, physicists, chemical engineers, and material scientists. Computational and theoretical techniques are now having a major impact in this field. This book aims to illustrate and discuss the subject of heterogeneous catalysis and to show the current capabilities of the theoretical and computational methods for studying the various steps (diffusion, adsorption, chemical reaction) of heterogeneous catalytic process involving zeolites, metal oxides, and transition metal surfaces. The book covers:
  • the use of techniques of computational chemistry to simulate zeolites, metallic and bimetallic surfaces, and oxide-supported metals;
  • the impact of simulation methods on the understanding of the diffusion and adsorption of molecules and cations within the pores of zeolites, and also on the adsorption of molecules on metal and metal-oxide surfaces; and
  • the applications of quantum-mechanical methods to the study of the reaction mechanism and pathways of the adsorbed molecules.
This book is recommended primarily to scientists and graduate students conducting research in the fields of heterogeneous catalysis and surface science. It will also be valuable to advanced undergraduate students wishing to become acquainted with the latest developments in these exciting fields of research, and to experimentalists seeking theoretical support for interpreting their results.

Editors and Affiliations

  • Harvard University, Cambridge, USA

    W. N. Lipscomb

  • Université Libre de Bruxelles, Belgium

    I. Prigogine

  • Laboratoire de Chimie Physique, Paris, France

    J. Maruani

  • Rutherford Appleton Laboratory, UK

    S. Wilson

  • Royal Institute of Technology, Stockholm, Sweden

    H. Ågren

  • Hebrew University of Jerusalem, Israel

    D. Avnir

  • Florida State University, Tallahassee, USA

    J. Cioslowski

  • European Academy of Sciences, Paris, France

    R. Daudel

  • Universität Würzburg, Am Hubland, Germany

    E. K. U. Gross

  • ETH-Zentrum, Zürich, Switzerland

    W. F. Gunsteren

  • University of Tokyo, Japan

    K. Hirao

  • Komensky University, Bratislava, Slovakia

    I. Hubač

  • Tulane University, New Orleans, USA

    M. P. Levy

  • Simon Fraser University, Burnaby, Canada

    G. L. Malli

  • Università di Pisa, Italy

    R. McWeeny

  • University of Saskatchewan, Saskatoon, Canada

    P. G. Mezey

  • Instituto de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brazil

    Marco Antonio Chaer Nascimento

  • Polish Academy of Sciences, Poznan, Poland

    J. Rychlewski

  • Yeshiva University, Bronx, USA

    S. D. Schwartz

  • Instituto de Estructura de la Materia, Madrid, Spain

    Y. G. Smeyers

  • Cancer Research Center, Heidelberg, Germany

    S. Suhai

  • Uppsala University, Sweden

    O. Tapia

  • University of California, La Jolla, USA

    P. R. Taylor

  • Nottingham Trent University, UK

    R. G. Woolley

Bibliographic Information

  • Book Title: Theoretical Aspects of Heterogeneous Catalysis

  • Editors: W. N. Lipscomb, I. Prigogine, J. Maruani, S. Wilson, H. Ågren, D. Avnir, J. Cioslowski, R. Daudel, E. K. U. Gross, W. F. Gunsteren, K. Hirao, I. Hubač, M. P. Levy, G. L. Malli, R. McWeeny, P. G. Mezey, Marco Antonio Chaer Nascimento, J. Rychlewski, S. D. Schwartz, Y. G. Smeyers, S. Suhai, O. Tapia, P. R. Taylor, … R. G. Woolley

  • Series Title: Progress in Theoretical Chemistry and Physics

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

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer Science+Business Media Dordrecht 2001

  • Hardcover ISBN: 978-1-4020-0127-7Published: 31 December 2001

  • Softcover ISBN: 978-90-481-5873-7Published: 05 December 2010

  • eBook ISBN: 978-0-306-47667-9Published: 11 April 2006

  • Series ISSN: 1567-7354

  • Series E-ISSN: 2215-0129

  • Edition Number: 1

  • Number of Pages: X, 258

  • Topics: Catalysis, Physical Chemistry, Computer Applications in Chemistry, Theoretical and Computational Chemistry

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