Theoretical Aspects of Heterogeneous Catalysis

1. Front Matter

   Pages i-ix

   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

    PDF

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.

• Chemical reaction
• ITIES
• Ion
• adsorption
• catalysis
• computational chemistry
• metals

• 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

Policies and ethics