Quantum Chemistry Approaches To Chemisorption And Heterogeneous Catalysis

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Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis

Author : F. Ruette
Publisher : Springer Science & Business Media
ISBN 13 : 9401728259
Total Pages : 379 pages
Book Rating : 4.4/5 (17 download)

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Book Synopsis Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis by : F. Ruette

Download or read book Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis written by F. Ruette and published by Springer Science & Business Media. This book was released on 2013-03-14 with total page 379 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Author : F. Ruette
Publisher :
ISBN 13 : 9789401728263
Total Pages : 388 pages
Book Rating : 4.7/5 (282 download)

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Book Synopsis Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis by : F. Ruette

Download or read book Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis written by F. Ruette and published by . This book was released on 2014-01-15 with total page 388 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Theoretical Aspects of Heterogeneous Catalysis

Author : M.A. Nascimento
Publisher : Springer Science & Business Media
ISBN 13 : 0306476673
Total Pages : 258 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis Theoretical Aspects of Heterogeneous Catalysis by : M.A. Nascimento

Download or read book Theoretical Aspects of Heterogeneous Catalysis written by M.A. Nascimento and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 258 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Quantum Theory of Chemical Reactions

Author : R. Daudel
Publisher : Springer Science & Business Media
ISBN 13 : 9401569185
Total Pages : 176 pages
Book Rating : 4.4/5 (15 download)

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Book Synopsis Quantum Theory of Chemical Reactions by : R. Daudel

Download or read book Quantum Theory of Chemical Reactions written by R. Daudel and published by Springer Science & Business Media. This book was released on 2013-03-14 with total page 176 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Chemisorption and Reactivity on Supported Clusters and Thin Films:

Author : R.M. Lambert
Publisher : Springer Science & Business Media
ISBN 13 : 9401589119
Total Pages : 534 pages
Book Rating : 4.4/5 (15 download)

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Book Synopsis Chemisorption and Reactivity on Supported Clusters and Thin Films: by : R.M. Lambert

Download or read book Chemisorption and Reactivity on Supported Clusters and Thin Films: written by R.M. Lambert and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 534 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Theoretical Heterogeneous Catalysis

Author : R A van Santen
Publisher : World Scientific
ISBN 13 : 9814506621
Total Pages : 408 pages
Book Rating : 4.8/5 (145 download)

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Book Synopsis Theoretical Heterogeneous Catalysis by : R A van Santen

Download or read book Theoretical Heterogeneous Catalysis written by R A van Santen and published by World Scientific. This book was released on 1991-07-22 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: The molecular basis of surface chemical reactivity forms the central theme of this book. It is an attempt to survey current understanding about the working of heterogeneous catalysts, emphasizing surface chemical bonding in relation to reaction mechanisms. Contents:Concepts in Catalysis:ReferencesTheories of Chemisorption:Theoretical Intermezzo 1. Background to the Extended-Hückel Method and other Semi-Empirical MethodsElementary Quantum Chemistry of Chemisorption to Metal Surfaces. Tamm Surface States, Surface Molecule LimitMolecular Basis of Metal Catalysis:Quantum Chemistry of Surface Dissociation and Association ReactionsCatalysis of Synthesis Gas ConversionHydrocarbon Conversion CatalysisSelective Oxidation CatalysisThe Reactivity of Oxide Surfaces:General Physiochemical Properties of the Ionogenic Surface Pauling's Valency ConceptQuantum-Chemical Basis of Brønsted Acidity in ZeolitesThe Quantum-Chemical Basis of Heterogeneous Oxide CatalysisStatistical-Thermodynamic Theories of Surfaces:Gibb's RuleLattice Stability of ZeolitesFractals in Catalysisand other papers Readership: Chemists. keywords:Heterogeneous Catalysis;Quantum Chemistry;Surface Chemical Reactivity;Zeolites;Acidity;Surface Composition;Reaction Mechanism

Molecular Heterogeneous Catalysis

Author : Rutger A. van Santen
Publisher : Wiley-VCH
ISBN 13 : 3527608346
Total Pages : 488 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Molecular Heterogeneous Catalysis by : Rutger A. van Santen

Download or read book Molecular Heterogeneous Catalysis written by Rutger A. van Santen and published by Wiley-VCH. This book was released on 2009-06-10 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Elementary Reaction Steps in Heterogeneous Catalysis

Author : R. W. Joyner
Publisher : Springer Science & Business Media
ISBN 13 : 9780792322849
Total Pages : 512 pages
Book Rating : 4.3/5 (228 download)

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Book Synopsis Elementary Reaction Steps in Heterogeneous Catalysis by : R. W. Joyner

Download or read book Elementary Reaction Steps in Heterogeneous Catalysis written by R. W. Joyner and published by Springer Science & Business Media. This book was released on 1993 with total page 512 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Theoretical Aspects of Heterogeneous Catalysis

Author : John B. Moffat
Publisher : Springer Science & Business Media
ISBN 13 : 9401098824
Total Pages : 548 pages
Book Rating : 4.4/5 (1 download)

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Book Synopsis Theoretical Aspects of Heterogeneous Catalysis by : John B. Moffat

Download or read book Theoretical Aspects of Heterogeneous Catalysis written by John B. Moffat and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 548 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Theoretical and Computational Approaches to Interface Phenomena

Author : J.T. Golab
Publisher : Springer Science & Business Media
ISBN 13 : 148991319X
Total Pages : 249 pages
Book Rating : 4.4/5 (899 download)

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Book Synopsis Theoretical and Computational Approaches to Interface Phenomena by : J.T. Golab

Download or read book Theoretical and Computational Approaches to Interface Phenomena written by J.T. Golab and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 249 pages. Available in PDF, EPUB and Kindle. Book excerpt: Many chemical processes that are important to society take place at boundaries between phases. Understanding these processes is critical in order for them to be subject to human control. The building of theoretical or computational models of them puts them into a theoretical framework in terms of which the behavior of the system can be understood on a detailed level. Theoretical and computational models are often capable of giving descriptions of interfacial phenomena that are more detailed, on a molecular level, than can be obtained through experimental observation. Advances in computer hardware have also made possible the treatment of larger and chemically more interesting systems. The study of interfacial phenomena is a multi-disciplinary endeavor which requires collaboration and communication among researchers in different fields and across different types of institutions. Because there are many important problems in this field much effort is being expended to understand these processes by industrial laboratories as well as by groups at universities. Our conference titled "Theoretical and Computational Approaches to Interface Phenomena" held at South Dakota State University, August 2-4, 1993 brought together over thirty scientists from industry and academia and three countries in the western hemisphere to discuss the modeling of interfacial phenomena.

Fundamental Concepts in Heterogeneous Catalysis

Author : Jens K. Nørskov
Publisher : John Wiley & Sons
ISBN 13 : 111889202X
Total Pages : 228 pages
Book Rating : 4.1/5 (188 download)

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Book Synopsis Fundamental Concepts in Heterogeneous Catalysis by : Jens K. Nørskov

Download or read book Fundamental Concepts in Heterogeneous Catalysis written by Jens K. Nørskov and published by John Wiley & Sons. This book was released on 2014-08-25 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Computational Approaches to Biochemical Reactivity

Author : Gábor Náray-Szabó
Publisher : Springer Science & Business Media
ISBN 13 : 0306469340
Total Pages : 381 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis Computational Approaches to Biochemical Reactivity by : Gábor Náray-Szabó

Download or read book Computational Approaches to Biochemical Reactivity written by Gábor Náray-Szabó and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 381 pages. Available in PDF, EPUB and Kindle. Book excerpt: A quantitative description of the action of enzymes and other biological systems is both a challenge and a fundamental requirement for further progress in our und- standing of biochemical processes. This can help in practical design of new drugs and in the development of artificial enzymes as well as in fundamental understanding of the factors that control the activity of biological systems. Structural and biochemical st- ies have yielded major insights about the action of biological molecules and the mechanism of enzymatic reactions. However it is not entirely clear how to use this - portant information in a consistent and quantitative analysis of the factors that are - sponsible for rate acceleration in enzyme active sites. The problem is associated with the fact that reaction rates are determined by energetics (i. e. activation energies) and the available experimental methods by themselves cannot provide a correlation - tween structure and energy. Even mutations of specific active site residues, which are extremely useful, cannot tell us about the totality of the interaction between the active site and the substrate. In fact, short of inventing experiments that allow one to measure the forces in enzyme active sites it is hard to see how can one use a direct experimental approach to unambiguously correlate the structure and function of enzymes. In fact, in view of the complexity of biological systems it seems that only computers can handle the task of providing a quantitative structure-function correlation.

Computational Chemistry And Chemical Engineering - Proceedings Of The Third Unam-cray Supercomputing Confrence

Author : Gerardo Cisneros
Publisher : World Scientific
ISBN 13 : 9814545805
Total Pages : 421 pages
Book Rating : 4.8/5 (145 download)

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Book Synopsis Computational Chemistry And Chemical Engineering - Proceedings Of The Third Unam-cray Supercomputing Confrence by : Gerardo Cisneros

Download or read book Computational Chemistry And Chemical Engineering - Proceedings Of The Third Unam-cray Supercomputing Confrence written by Gerardo Cisneros and published by World Scientific. This book was released on 1997-10-31 with total page 421 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a wide-ranging and up-to-date description of state-of-the-art computational methodologies in chemistry and chemical engineering. It displays a representative mix of topics on the computation and modeling of chemical systems of all sizes, from the very small (atomic) to the very large (industrial). The book constitutes an excellent overview for graduate students as well as a critical update for researchers.

Dynamics of Surfaces and Reaction Kinetics in Heterogeneous Catalysis

Author : G.F. Froment
Publisher : Elsevier
ISBN 13 : 9780080530628
Total Pages : 594 pages
Book Rating : 4.5/5 (36 download)

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Book Synopsis Dynamics of Surfaces and Reaction Kinetics in Heterogeneous Catalysis by : G.F. Froment

Download or read book Dynamics of Surfaces and Reaction Kinetics in Heterogeneous Catalysis written by G.F. Froment and published by Elsevier. This book was released on 1997-09-03 with total page 594 pages. Available in PDF, EPUB and Kindle. Book excerpt: Many processes of the chemical industry are based upon heterogeneous catalysis. Two important items of these processes are the development of the catalyst itself and the design and optimization of the reactor. Both aspects would benefit from rigorous and accurate kinetic modeling, based upon information on the working catalyst gained from classical steady state experimentation, but also from studies using surface science techniques, from quantum chemical calculations providing more insight into possible reaction pathways and from transient experimentation dealing with reactions and reactors. This information is seldom combined into a kinetic model and into a quantitative description of the process. Generally the catalytic aspects are dealt with by chemists and by physicists, while the chemical engineers are called upon for mechanical aspects of the reactor design and its control. The symposium "Dynamics of Surfaces and Reaction Kinetics in Heterogeneous Catalysis" aims at illustrating a more global and concerted approach through a number of prestigious keynote lectures and severely screened oral and poster presentations.

Electron, Spin and Momentum Densities and Chemical Reactivity

Author : Paul G. Mezey
Publisher : Springer Science & Business Media
ISBN 13 : 9781402004131
Total Pages : 350 pages
Book Rating : 4.0/5 (41 download)

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Book Synopsis Electron, Spin and Momentum Densities and Chemical Reactivity by : Paul G. Mezey

Download or read book Electron, Spin and Momentum Densities and Chemical Reactivity written by Paul G. Mezey and published by Springer Science & Business Media. This book was released on 2001-11-30 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the Hohenberg–Kohn theorem of Density Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics. In particular, the electron density distribution and the dynamic properties of this density determine both the local and global reactivities of molecules. High resolution experimental electron densities are increasingly becoming available for more and more molecules, including macromolecules such as proteins. Furthermore, many of the early difficulties with the determination of electron densities in the vicinity of light nuclei have been overcome. These electron densities provide detailed information that gives important insight into the fundamentals of molecular structure and a better understanding of chemical reactions. The results of electron density analysis are used in a variety of applied fields, such as pharmaceutical drug discovery and biotechnology. If the functional form of a molecular electron density is known, then various molecular properties affecting reactivity can be determined by quantum chemical computational techniques or alternative approximate methods.

Elementary Reaction Steps in Heterogeneous Catalysis

Author : R.W. Joyner
Publisher : Springer Science & Business Media
ISBN 13 : 9401116938
Total Pages : 482 pages
Book Rating : 4.4/5 (11 download)

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Book Synopsis Elementary Reaction Steps in Heterogeneous Catalysis by : R.W. Joyner

Download or read book Elementary Reaction Steps in Heterogeneous Catalysis written by R.W. Joyner and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 482 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book comprises the proceedings of a NATO sponsored Advanced Research Workshop held from 1st November to 6th November 1992 in the delightful Chateau de Florans, Bedoin, Vaucluse, France and entitled 'Elementary Reaction Steps in Heterogeneous Catalysis. ' The organisers are grateful to the Science Committee of NATO for their support of this meeting. This is believed to be the first wide ranging NATO ARW in the field of heterogeneous catalysis for 20 years, following a previous venture organised in Sardinia by Basolo and Burwell, of Northwestern University, Illinois, USA [1]. This volume collects the lecture presentations and reports on the lively Panel discussions. The idea for the meeting evolved from a series of International Symposia on Quantum Chemistry and Mechanism in Heterogeneous Catalysis. The first of these was held in Lyon, France in 1986, the second in Krakow, Poland in 1988 and the third in Berkeley, California in 1990. The organising committee of the present meeting was Bernard Bigot, France, Tony Farragher, Netherlands, Richard Joyner, UK, Mme. Danielle Olivier, France, and Rutger van Santen, Netherlands, (Chairman). We wish to thank all members of the committee but in particular Bernard Bigot, who undertook the very extensive work involved in the local organisation with consummate skill and made our stay in Provence a great pleasure. Bernard Bigot's secretary, Mme. Marie-Noelle Coscat and Richard Joyner's secretary, Mrs. Pat Gibbs, also deserve our considerable thanks. There were fifty-four participants from eleven countries.

The Role of Rydberg States in Spectroscopy and Photochemistry

Author : C. Sándorfy
Publisher : Springer Science & Business Media
ISBN 13 : 0306469383
Total Pages : 512 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis The Role of Rydberg States in Spectroscopy and Photochemistry by : C. Sándorfy

Download or read book The Role of Rydberg States in Spectroscopy and Photochemistry written by C. Sándorfy and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 512 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this volume is to offer a balanced overview of molecular Rydberg spectroscopy as it has developed over recent decades. Recent evolution has split Rydberg spectroscopy into two apparently distinct fields: the one concerns the low (n=3-5) Rydberg states, the other the very high (typically EMn/EM”150) Rydberg states. The former is aimed at spectral levels where Rydberg, valence-shell, and intermediate-type states interact, with a variety of photochemical consequences. The latter considers states extremely close to the ionization limit, from whereionization is possible with a very slight amount of additional energy. Recently developed techniques make it possible to produce ions in well-defined electronic, vibrational and rotational states, including states resulting from spin-orbit or Jahn-Teller splitting. It is then possible to study the structure and reactions of such state-selected ions as well as those of the corresponding neutral molecules. These techniques amount to badly needed high resolution photoelectron spectroscopy.