Theoretical Aspects of Heterogeneous Catalysis

  • W. N. Lipscomb
  • I. Prigogine
  • J. Maruani
  • S. Wilson
  • H. Ågren
  • D. Avnir
  • J. Cioslowski
  • R. Daudel
  • E. K. U. Gross
  • W. F. van 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

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

Table of contents

  1. Front Matter
    Pages i-ix
  2. Xavier Rozanska, Rutger A. van Santen, François Hutschka
    Pages 1-28
  3. E. A. Furtado, M. A. Chaer Nascimento
    Pages 39-75
  4. János G. Ángyán, Drew Parsons, Yannick Jeanvoine
    Pages 77-108
  5. M. Alfredsson, S.T. Bromley, C.R.A. Catlow
    Pages 109-147
  6. F. Illas, C. Sousa, J.R.B. Gomes, A. Clotet, J.M. Ricart
    Pages 149-181
  7. G. Pacchioni, L. Giordano, A. M. Ferrari, S. Abbet, U. Heiz
    Pages 183-198
  8. C.G.P.M. Bernardo, J.A.N.F. Gomes
    Pages 217-240
  9. Back Matter
    Pages 251-257

About this book

Introduction

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.

Keywords

Chemical reaction ITIES Ion adsorption catalysis computational chemistry metals

Editors and affiliations

  • W. N. Lipscomb
    • 1
  • I. Prigogine
    • 2
  • J. Maruani
    • 3
  • S. Wilson
    • 4
  • H. Ågren
    • 5
  • D. Avnir
    • 6
  • J. Cioslowski
    • 7
  • R. Daudel
    • 8
  • E. K. U. Gross
    • 9
  • W. F. van Gunsteren
    • 10
  • K. Hirao
    • 11
  • I. Hubač
    • 12
  • M. P. Levy
    • 13
  • G. L. Malli
    • 14
  • R. McWeeny
    • 15
  • P. G. Mezey
    • 16
  • Marco Antonio Chaer Nascimento
    • 17
  • J. Rychlewski
    • 18
  • S. D. Schwartz
    • 19
  • Y. G. Smeyers
    • 20
  • S. Suhai
    • 21
  • O. Tapia
    • 22
  • P. R. Taylor
    • 23
  • R. G. Woolley
    • 24
  1. 1.Harvard UniversityCambridgeUSA
  2. 2.Université Libre de BruxellesBelgium
  3. 3.Laboratoire de Chimie PhysiqueParisFrance
  4. 4.Rutherford Appleton LaboratoryUK
  5. 5.Royal Institute of TechnologyStockholmSweden
  6. 6.Hebrew University of JerusalemIsrael
  7. 7.Florida State UniversityTallahasseeUSA
  8. 8.European Academy of SciencesParisFrance
  9. 9.Universität WürzburgAm HublandGermany
  10. 10.ETH-ZentrumZürichSwitzerland
  11. 11.University of TokyoJapan
  12. 12.Komensky UniversityBratislavaSlovakia
  13. 13.Tulane UniversityNew OrleansUSA
  14. 14.Simon Fraser UniversityBurnabyCanada
  15. 15.Università di PisaItaly
  16. 16.University of SaskatchewanSaskatoonCanada
  17. 17.Instituto de QuímicaUniversidade Federal do Rio de JaneiroRio de JaneiroBrazil
  18. 18.Polish Academy of SciencesPoznanPoland
  19. 19.Yeshiva UniversityBronxUSA
  20. 20.Instituto de Estructura de la MateriaMadridSpain
  21. 21.Cancer Research CenterHeidelbergGermany
  22. 22.Uppsala UniversitySweden
  23. 23.University of CaliforniaLa JollaUSA
  24. 24.Nottingham Trent UniversityUK

Bibliographic information

  • DOI https://doi.org/10.1007/0-306-47667-3
  • Copyright Information Kluwer Academic Publishers 2001
  • Publisher Name Springer, Dordrecht
  • eBook Packages Springer Book Archive
  • Print ISBN 978-1-4020-0127-7
  • Online ISBN 978-0-306-47667-9
  • Series Print ISSN 1567-7354
  • About this book