Modeling and Simulation of Heterogeneous Catalytic Reactions PDF Download
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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.
Author: Olaf Deutschmann
Publisher: John Wiley & Sons
ISBN: 3527639888
Category : Science
Languages : en
Pages : 364
Get Book Here
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.
Author: Zili Wu
Publisher: Academic Press
ISBN: 0128013400
Category : Technology & Engineering
Languages : en
Pages : 393
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Book Description
Catalysis by Materials with Well-Defined Structures examines the latest developments in the use of model systems in fundamental catalytic science. A team of prominent experts provides authoritative, first-hand information, helping readers better understand heterogeneous catalysis by utilizing model catalysts based on uniformly nanostructured materials. The text addresses topics and issues related to material synthesis, characterization, catalytic reactions, surface chemistry, mechanism, and theoretical modeling, and features a comprehensive review of recent advances in catalytic studies on nanomaterials with well-defined structures, including nanoshaped metals and metal oxides, nanoclusters, and single sites in the areas of heterogeneous thermal catalysis, photocatalysis, and electrocatalysis. Users will find this book to be an invaluable, authoritative source of information for both the surface scientist and the catalysis practitioner - Outlines the importance of nanomaterials and their potential as catalysts - Provides detailed information on synthesis and characterization of nanomaterials with well-defined structures, relating surface activity to catalytic activity - Details how to establish the structure-catalysis relationship and how to reveal the surface chemistry and surface structure of catalysts - Offers examples on various in situ characterization instrumental techniques - Includes in-depth theoretical modeling utilizing advanced Density Functional Theory (DFT) methods
Author: G.F. Froment
Publisher: Elsevier
ISBN: 0080530621
Category : Technology & Engineering
Languages : en
Pages : 611
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Book Description
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.
Author: Michael Gratzel
Publisher: CRC Press
ISBN: 9780824784959
Category : Science
Languages : en
Pages : 558
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Book Description
This book provides a quantitative assessment of the advances in the area of catalysis and kinetics in microheterogeneous systems. It is an invaluable resource for chemists interested in catalysis and reaction kinetics, and physicists interested in semiconductors, metal clusters and catalysis.
Author: Bruce C. Gates
Publisher: Academic Press
ISBN: 9780122772511
Category : Science
Languages : en
Pages : 466
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Book Description
Surface science emerged in the 1960s with the development of reliable ultrahigh vacuum apparatus, providing exact structures of surfaces of metal single crystals, information about their compositions, and relationships between surface structure and composition and catalytic reaction rates. Catalysis, the acceleration of a chemical reaction by a catalyst (substance), provided much of the driving force for the early development of surface science. As surface science continues its rapid development, this book illustrates how it is still driven by the challenges of catalysis and how both theory and scanning tunneling microscopy have forcefully emerged as essential tools. It is also evident how surface science continues to serve as the foundation of catalytic science. This is a compendium written by leading surface scientists presenting an incisive assessment of up-to-date theoretical and experimental results constituting the foundation of fundamental understanding of surface catalysis. This paperback.
Author: Jeong Young Park
Publisher: Springer Science & Business Media
ISBN: 1461487420
Category : Science
Languages : en
Pages : 265
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Book Description
This unique book covers the latest surface science studies on model catalysts, including single crystals, non-colloidal nanocatalysts, and nanoparticles in various forms with the control of size, shape and composition. This book addresses the issue of bridging “materials and pressure gaps” and also discusses the important issue of metal-oxide interface and hot electron flows in heterogeneous catalysis. The current development of in-situ surface techniques that is relevant to bridging “pressure gaps” is also highlighted.
Author: James J Spivey
Publisher: Royal Society of Chemistry
ISBN: 1839163127
Category : Science
Languages : en
Pages : 494
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Book Description
This volume looks at modern approaches to catalysis and reviews the extensive literature. Chapters highlight application of 2D materials in biomass conversion catalysis, plasmonic photocatalysis, catalytic demonstration of mesoporosity in the hierarchical zeolite and the effect of surface phase oxides on supported metals and catalysis. Looking to the future a chapter on ab initio machine learning for accelerating catalytic materials discovery is included. Appealing broadly to researchers in academia and industry, these illustrative chapters bridge the gap from academic studies in the laboratory to practical applications in industry not only for catalysis field but also for environmental protection. Other chapters with an industrial perspective include heterogeneous and homogeneous catalytic routes for vinyl acetate synthesis, catalysis for production of jet fuel from renewable sources by HDO/HDC and microwave-assisted catalysis for fuel conversion. Chemical reactions in ball mills is also explored. The book will be of great benefit to any researcher wanting a succinct reference on developments in this area now and looking to the future.
Author: R.M. Lambert
Publisher: Springer Science & Business Media
ISBN: 9401589119
Category : Science
Languages : en
Pages : 534
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Book Description
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.
Author: Adam Bielanski
Publisher: CRC Press
ISBN: 1482293285
Category : Science
Languages : en
Pages : 489
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Book Description
A description of catalytic systems commonly used as model systems in the laboratory and as industrial catalysts in large-scale operations, and a discussion of the mechanisms operating in these reactions. Attempts to describe the elementary steps by quantum chemical methods are also shown, as are rec
Author: National Research Council
Publisher: National Academies Press
ISBN: 0309045843
Category : Science
Languages : en
Pages : 97
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Book Description
The impact of catalysis on the nation's economy is evidenced by the fact that catalytic technologies generate U.S. sales in excess of $400 billion per year and a net positive balance of trade of $16 billion annually. This book outlines recent accomplishments in the science and technology of catalysis and summarizes important likely challenges and opportunities on the near horizon. It also presents recommendations for investment of financial and human resources by industry, academe, national laboratories, and relevant federal agencies if the nation is to maintain continuing leadership in this fieldâ€"one that is critical to the chemical and petroleum processing industries, essential for energy-efficient means for environmental protection, and vital for the production of a broad range of pharmaceuticals.
