Theoretical Aspects of Heterogeneous Catalysis PDF Download
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Author: John B. Moffat
Publisher: Springer Science & Business Media
ISBN: 9401098824
Category : Technology & Engineering
Languages : en
Pages : 548
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Book Description
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.
Author: John B. Moffat
Publisher: Springer Science & Business Media
ISBN: 9401098824
Category : Technology & Engineering
Languages : en
Pages : 548
Get Book Here
Book Description
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.
Author: M.A. Nascimento
Publisher: Springer Science & Business Media
ISBN: 0306476673
Category : Science
Languages : en
Pages : 262
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Book Description
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.
Author: Rutger A. van Santen
Publisher: Wiley-VCH
ISBN: 9783527296620
Category : Science
Languages : de
Pages : 0
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Book Description
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.
Author: Wey Yang Teoh
Publisher: John Wiley & Sons
ISBN: 352781356X
Category : Technology & Engineering
Languages : en
Pages : 758
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Book Description
Presents state-of-the-art knowledge of heterogeneous catalysts including new applications in energy and environmental fields This book focuses on emerging techniques in heterogeneous catalysis, from new methodology for catalysts design and synthesis, surface studies and operando spectroscopies, ab initio techniques, to critical catalytic systems as relevant to energy and the environment. It provides the vision of addressing the foreseeable knowledge gap unfilled by classical knowledge in the field. Heterogeneous Catalysts: Advanced Design, Characterization and Applications begins with an overview on the evolution in catalysts synthesis and introduces readers to facets engineering on catalysts; electrochemical synthesis of nanostructured catalytic thin films; and bandgap engineering of semiconductor photocatalysts. Next, it examines how we are gaining a more precise understanding of catalytic events and materials under working conditions. It covers bridging pressure gap in surface catalytic studies; tomography in catalysts design; and resolving catalyst performance at nanoscale via fluorescence microscopy. Quantum approaches to predicting molecular reactions on catalytic surfaces follows that, along with chapters on Density Functional Theory in heterogeneous catalysis; first principles simulation of electrified interfaces in electrochemistry; and high-throughput computational design of novel catalytic materials. The book also discusses embracing the energy and environmental challenges of the 21st century through heterogeneous catalysis and much more. Presents recent developments in heterogeneous catalysis with emphasis on new fundamentals and emerging techniques Offers a comprehensive look at the important aspects of heterogeneous catalysis Provides an applications-oriented, bottoms-up approach to a high-interest subject that plays a vital role in industry and is widely applied in areas related to energy and environment Heterogeneous Catalysts: Advanced Design, Characterization and Applications is an important book for catalytic chemists, materials scientists, surface chemists, physical chemists, inorganic chemists, chemical engineers, and other professionals working in the chemical industry.
Author: Rutger A Van Santen
Publisher: World Scientific
ISBN: 9814506621
Category : Science
Languages : en
Pages : 409
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Book Description
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.
Author: Jens K. Nørskov
Publisher: John Wiley & Sons
ISBN: 1118888952
Category : Technology & Engineering
Languages : en
Pages : 228
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Book Description
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
Author: Franklin Tao
Publisher: John Wiley & Sons
ISBN: 1118843525
Category : Science
Languages : en
Pages : 358
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Book Description
This book presents both the fundamentals concepts and latest achievements of a field that is growing in importance since it represents a possible solution for global energy problems. It focuses on an atomic-level understanding of heterogeneous catalysis involved in important energy conversion processes. It presents a concise picture for the entire area of heterogeneous catalysis with vision at the atomic- and nano- scales, from synthesis, ex-situ and in-situ characterization, catalytic activity and selectivity, to mechanistic understanding based on experimental exploration and theoretical simulation. The book: Addresses heterogeneous catalysis, one of the crucial technologies employed within the chemical and energy industries Presents the recent advances in the synthesis and characterization of nanocatalysts as well as a mechanistic understanding of catalysis at atomic level for important processes of energy conversion Provides a foundation for the potential design of revolutionarily new technical catalysts and thus the further development of efficient technologies for the global energy economy Includes both theoretical studies and experimental exploration Is useful as both a textbook for graduate and undergraduate students and a reference book for scientists and engineers in chemistry, materials science, and chemical engineering
Author: Gernot Frenking
Publisher: Springer Science & Business Media
ISBN: 9783540235101
Category : Science
Languages : en
Pages : 284
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Book Description
Transition metal catalysis belongs to the most important chemical research areas because a ubiquitous number of chemical reactions are catalyzed by transition metal compounds. Many efforts are being made by industry and academia to find new and more efficient catalysts for chemical processes. Transition metals play a prominent role in catalytic research because they have been proven to show an enormous diversity in lowering the activation barrier for chemical reactions. For many years, the search for new catalysts was carried out by trial and error, which was costly and time consuming. The understanding of the mechanism of the catalytic process is often not very advanced because it is difficult to study the elementary steps of the catalysis with experimental techniques. The development of modern quantum chemical methods for calculating possible intermediates and transition states was a breakthrough in gaining an understanding of the reaction pathways of transition metal catalyzed reactions. This volume, organized into eight chapters written by leading scientists in the field, illustrates the progress made during the last decade. The reader will obtain a deep insight into the present state of quantum chemical research in transition metal catalysis.
Author: Anders Nilsson
Publisher: Elsevier
ISBN: 0080551912
Category : Science
Languages : en
Pages : 533
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Book Description
Molecular surface science has made enormous progress in the past 30 years. The development can be characterized by a revolution in fundamental knowledge obtained from simple model systems and by an explosion in the number of experimental techniques. The last 10 years has seen an equally rapid development of quantum mechanical modeling of surface processes using Density Functional Theory (DFT). Chemical Bonding at Surfaces and Interfaces focuses on phenomena and concepts rather than on experimental or theoretical techniques. The aim is to provide the common basis for describing the interaction of atoms and molecules with surfaces and this to be used very broadly in science and technology. The book begins with an overview of structural information on surface adsorbates and discusses the structure of a number of important chemisorption systems. Chapter 2 describes in detail the chemical bond between atoms or molecules and a metal surface in the observed surface structures. A detailed description of experimental information on the dynamics of bond-formation and bond-breaking at surfaces make up Chapter 3. Followed by an in-depth analysis of aspects of heterogeneous catalysis based on the d-band model. In Chapter 5 adsorption and chemistry on the enormously important Si and Ge semiconductor surfaces are covered. In the remaining two Chapters the book moves on from solid-gas interfaces and looks at solid-liquid interface processes. In the final chapter an overview is given of the environmentally important chemical processes occurring on mineral and oxide surfaces in contact with water and electrolytes. - Gives examples of how modern theoretical DFT techniques can be used to design heterogeneous catalysts - This book suits the rapid introduction of methods and concepts from surface science into a broad range of scientific disciplines where the interaction between a solid and the surrounding gas or liquid phase is an essential component - Shows how insight into chemical bonding at surfaces can be applied to a range of scientific problems in heterogeneous catalysis, electrochemistry, environmental science and semiconductor processing - Provides both the fundamental perspective and an overview of chemical bonding in terms of structure, electronic structure and dynamics of bond rearrangements at surfaces
Author: Olaf Deutschmann
Publisher: John Wiley & Sons
ISBN: 3527639888
Category : Science
Languages : en
Pages : 364
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Book Description
The Nobel Prize in Chemistry 2007 awarded to Gerhard Ertl for his groundbreaking studies in surface chemistry highlighted the importance of heterogeneous catalysis not only for modern chemical industry but also for environmental protection. Heterogeneous catalysis is seen as one of the key technologies which could solve the challenges associated with the increasing diversification of raw materials and energy sources. It is the decisive step in most chemical industry processes, a major method of reducing pollutant emissions from mobile sources and is present in fuel cells to produce electricity. The increasing power of computers over the last decades has led to modeling and numerical simulation becoming valuable tools in heterogeneous catalysis. This book covers many aspects, from the state-of-the-art in modeling and simulations of heterogeneous catalytic reactions on a molecular level to heterogeneous catalytic reactions from an engineering perspective. This first book on the topic conveys expert knowledge from surface science to both chemists and engineers interested in heterogeneous catalysis. The well-known and international authors comprehensively present many aspects of the wide bridge between surface science and catalytic technologies, including DFT calculations, reaction dynamics on surfaces, Monte Carlo simulations, heterogeneous reaction rates, reactions in porous media, electro-catalytic reactions, technical reactors, and perspectives of chemical and automobile industry on modeling heterogeneous catalysis. The result is a one-stop reference for theoretical and physical chemists, catalysis researchers, materials scientists, chemical engineers, and chemists in industry who would like to broaden their horizon and get a substantial overview on the different aspects of modeling and simulation of heterogeneous catalytic reactions.
