Quantum Chemistry Approaches To Chemisorption And Heterogeneous Catalysis
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Quantum Chemistry Approaches To Chemisorption And Heterogeneous Catalysis
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Author : F. Ruette
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-14
Quantum Chemistry Approaches To Chemisorption And Heterogeneous Catalysis written by F. Ruette and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-14 with Science categories.
The development of "high-tech" materials in contemporary industries is deeply related to a detailed understanding of specific surface properties of catalysts which make particular reactions possible. But this understanding presupposes that there exists a body of theory capable of explaining situations not easily accessible to experimental methods and of relating experimental findings among themselves and with theoretical constructs. For these reasons, theoretical developments in surface physics and surface chemistry of transition metal compounds have been of paramount importance in promoting progress in catalysis, electronic devices, corrosion, etc. Although a great variety of spectroscopic methods for analyzing solids and surfaces at molecular scale have been introduced in recent years, nevertheless, many questions about the adsorption sites and intermediates, the effect of promoters, the poisoning of active sites, the nature of segregation of impurities, the process of surface reconstruction, the mechanisms of reactions, etc. have remained unanswered simply because of the great complexity of surface phenomena. It is in this sense that quantum mechanical method- combined with experimental data - may shed some light on the microscopic properties of new surface materials.
Quantum Chemistry Approaches To Chemisorption And Heterogeneous Catalysis
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Author : F. Ruette
language : en
Publisher:
Release Date : 2014-01-15
Quantum Chemistry Approaches To Chemisorption And Heterogeneous Catalysis written by F. Ruette and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-01-15 with categories.
Theoretical Aspects Of Heterogeneous Catalysis
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Author : M.A. Nascimento
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
Theoretical Aspects Of Heterogeneous Catalysis written by M.A. Nascimento and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-11 with Science categories.
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.
Chemisorption And Reactivity On Supported Clusters And Thin Films
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Author : R.M. Lambert
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-17
Chemisorption And Reactivity On Supported Clusters And Thin Films written by R.M. Lambert and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-04-17 with Science categories.
Heterogeneous catalysis provides the backbone of the world's chemical and oil industries. The innate complexity of practical catalytic systems suggests that useful progress should be achievable by investigating key aspects of catalysis by experimental studies on idealised model systems. Thin films and supported clusters are two promising types of model system that can be used for this purpose, since they mimic important aspects of the properties of practical dispersed catalysts. Similarly, appropriate theoretical studies of chemisorption and surface reaction clusters or extended slab systems can provide valuable information on the factors that underlie bonding and catalytic activity. This volume describes such experimental and theoretical approaches to the surface chemistry and catalytic behaviour of metals, metal oxides and metal/metal oxide systems. An introduction to the principles and main themes of heterogeneous catalysis is followed by detailed accounts of the application of modern experimental and theoretical techniques to fundamental problems. The application of advanced experimental methods is complemented by a full description of theoretical procedures, including Hartree-Fock, density functional and similar techniques. The relative merits of the various approaches are considered and directions for future progress are indicated.
Molecular Heterogeneous Catalysis
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Author : Rutger A. van Santen
language : en
Publisher: John Wiley & Sons
Release Date : 2009-06-10
Molecular Heterogeneous Catalysis written by Rutger A. van Santen and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-06-10 with Science categories.
An integrated approach to the molecular theory of reaction mechanism in heterogeneous catalysis, largely based on the knowledge among the growing theoretical catalysis community over the past half century, and covering all major catalytic systems. The authors develop a general conceptual framework, including in-depth comparisons with enzyme catalysis, biomineralisation, organometallic and coordination chemistry. A chapter dedicated to molecular electrocatalysis addresses the molecular description of reactions at the liquid-solid interphase, while studies range from a quantum-chemical treatment of individual molecular states to dynamic Monte-Carlo simulations, including the full flexibility of the many-particle systems. Complexity in catalysis is explained in chapters on self-organization and self-assembly of catalysts, and other sections are devoted to evolutionary, combinatorial techniques as well as artificial chemistry.
Theoretical Aspects Of Heterogeneous Catalysis
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Author : John B. Moffat
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-09
Theoretical Aspects Of Heterogeneous Catalysis written by John B. Moffat and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-09 with Technology & Engineering categories.
Catalysis involves just about every field of scientific study. This means that a multidisciplinary approach is needed in catalytic studies. Catalysis involves breaking and forming new bonds and this requires an under standing of either adsorption by bonding to an extended structures or bonding in a coordination sphere. Any understanding of catalytic action must necessarily involve an understanding of this bonding. Even 200 years ago scientists were aware that a properly treated mate rial, such as charcoal, could adsorb an enormous quantity of gas. In 1812, de Sassasure (English translation, Annal Philosphy, 6, 241 (1815» pro posed that the ability of a material to increase the rate of chemical reac tion was due to adsorption of the material in the fine structure of the solid so that the concentrations of the reactants were significantly increased, and this increase in concentration led to an increase in reaction rate. During the 1800s, little advance was made in the understanding of adsorp tion.
Elementary Reaction Steps In Heterogeneous Catalysis
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Author : R. W. Joyner
language : en
Publisher: Springer Science & Business Media
Release Date : 1993
Elementary Reaction Steps In Heterogeneous Catalysis written by R. W. Joyner and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993 with Science categories.
The Elementary Reaction Steps in Heterogeneous Catalysis was studies during the first week in November, 1992, by no fewer than 54 participants, drawn from 11 countries, with both industrial and academic backgrounds. The five sessions reported in the book cover: Catalytic reactivity; Surface science studies in catalysis; In situ methods in catalysis; The contribution of theory to catalytic understanding; and Chemical kinetics and chemical engineering. The book ends with Summary lectures, a list of contributors, and an index.
Fundamental Concepts In Heterogeneous Catalysis
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Author : Jens K. Nørskov
language : en
Publisher: John Wiley & Sons
Release Date : 2014-10-27
Fundamental Concepts In Heterogeneous Catalysis written by Jens K. Nørskov and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-10-27 with Technology & Engineering categories.
This book is based on a graduate course and suitable as a primer for any newcomer to the field, this book is a detailed introduction to the experimental and computational methods that are used to study how solid surfaces act as catalysts. Features include: First comprehensive description of modern theory of heterogeneous catalysis Basis for understanding and designing experiments in the field Allows reader to understand catalyst design principles Introduction to important elements of energy transformation technology Test driven at Stanford University over several semesters
Metal Surface Reaction Energetics
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Author : Evgeny Shustorovich
language : en
Publisher: Wiley-VCH
Release Date : 1991
Metal Surface Reaction Energetics written by Evgeny Shustorovich and has been published by Wiley-VCH this book supported file pdf, txt, epub, kindle and other format this book has been release on 1991 with Science categories.
The Physical Basis For Heterogeneous Catalysis
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Author : Edmund Drauglis
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-21
The Physical Basis For Heterogeneous Catalysis written by Edmund Drauglis and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-21 with Technology & Engineering categories.
THE PHYSICAL BASIS FOR HETEROGENEOUS CATALYSIS is the proceedings of the ninth Battelle Colloquium in the Materials Sciences, held in Gstaad, Switzerland, September 2-6, 1974. It took as its theme the application of modern theoretical and experimental surface physics to heterogeneous catalysis. Progress in the field by classical chemical methods seemed to have slowed down, at a time when the need for better catalysts was particularly great. The Organizing Committee thought it might be possible to accelerate progress by the application of the powerful techniques evolved in recent years for studying atomically clean surfaces. However, the translation of ideas derived from clean single crystal surfaces with well characterized chemisorbed layers to real catalysts with high ratios of surface to mass on which reactions were taking place and requiring transport of mass and energy is a giant step, raising many questions and requiring thorough discussion by surface physicists on the one hand and catalytic chemists on the other. The 1974 Battelle Colloquium provided a forum for this exchange. As its usual custom, the Colloquium started the first day of introduc tory lectures by three distinguished scientists who have contributed impor tantly over many years to this field.