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Multiscale and Innovative Kinetic Approaches in Heterogeneous Catalysis

Multiscale and Innovative Kinetic Approaches in Heterogeneous Catalysis
Author: Pascal Granger
Publisher: MDPI
Total Pages: 214
Release: 2019-07-11
Genre: Technology & Engineering
ISBN: 303921179X

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Kinetics and reactor modeling for heterogeneous catalytic reactions are prominent tools for investigating and understanding catalyst functionalities at nanoscale and the related rates of complex reaction networks. This book illustrates some examples related to the transformation of simple to more complex feedstocks, including different types of reactor designs, i.e., steady-state, transient plug flow reactors, and TAP reactors for which there is sometimes a strong gap in the operating conditions from ultra-high-vacuum to high-pressure conditions. In conjunction, new methodologies have emerged, giving rise to more robust microkinetics models. As exemplified, they include the kinetics and the dynamics of the reactors and span a large range of length and time scales. The objective of this Special Issue is to provide contributions that can illustrate recent advances and novel methodologies for elucidating the kinetics of heterogeneous reactions and the necessary multiscale approach for optimizing the reactor design. This book is dedicated to postgraduate and scientific researchers, and experts in heterogeneous catalysis. It may also serve as a source of original information for the elaboration of lessons on catalysis for Master students.


Multiscale and Innovative Kinetic Approaches in Heterogeneous Catalysis

Multiscale and Innovative Kinetic Approaches in Heterogeneous Catalysis
Author: Pascal Granger
Publisher:
Total Pages: 214
Release: 2019
Genre: Engineering (General). Civil engineering (General)
ISBN: 9783039211807

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Kinetics and reactor modeling for heterogeneous catalytic reactions are prominent tools for investigating and understanding catalyst functionalities at nanoscale and the related rates of complex reaction networks. This book illustrates some examples related to the transformation of simple to more complex feedstocks, including different types of reactor designs, i.e., steady-state, transient plug flow reactors, and TAP reactors for which there is sometimes a strong gap in the operating conditions from ultra-high-vacuum to high-pressure conditions. In conjunction, new methodologies have emerged, giving rise to more robust microkinetics models. As exemplified, they include the kinetics and the dynamics of the reactors and span a large range of length and time scales. The objective of this Special Issue is to provide contributions that can illustrate recent advances and novel methodologies for elucidating the kinetics of heterogeneous reactions and the necessary multiscale approach for optimizing the reactor design. This book is dedicated to postgraduate and scientific researchers, and experts in heterogeneous catalysis. It may also serve as a source of original information for the elaboration of lessons on catalysis for Master students.


Modern Applications of High Throughput R&D in Heterogeneous Catalysis

Modern Applications of High Throughput R&D in Heterogeneous Catalysis
Author: Alfred Hagemeyer
Publisher: Bentham Science Publishers
Total Pages: 404
Release: 2014-04-04
Genre: Science
ISBN: 1608058727

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This eBook covers the application of high-throughput R&D to both fundamental and applied catalysis including catalyst synthesis, characterization, and testing in various reactor types. Chapters include topics such as applications ranging from optimizations of established industrial catalysts to the discovery of innovative new materials, examples of the development of innovative parallel characterization methods, and cases of real catalyst testing in small scale reactor systems. Readers will also find chapters that cover commodity chemicals produced using continuous gas phase processes as well as fine chemicals produced in liquid phase batch reactors. The potential of industrial chemicals production from biorenewable feedstocks is also presented. The steadily improving high throughput workflows are today being applied to relevant reactions and targets such as hydrotreating, Deacon oxidation, Fischer-Tropsch, propane dehydrogenation, C4 oxidation, methane coupling, exhaust gas catalysis, bio-based Nylon, fuel cells and vitamins. The topics presented in this eBook have been contributed by researchers from academia as well as industry, making this eBook a well-balanced reference, which could be of particular interest to professional, industrial or service R&D labs.


Concepts of Modern Catalysis and Kinetics

Concepts of Modern Catalysis and Kinetics
Author: I. Chorkendorff
Publisher: John Wiley & Sons
Total Pages: 469
Release: 2006-03-06
Genre: Science
ISBN: 3527605649

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Until now, the literature has offered a rather limited approach to the use of fundamental kinetics and their application to catalytic reactions. Subsequently, this book spans the full range from fundamentals of kinetics and heterogeneous catalysis via modern experimental and theoretical results of model studies to their equivalent large-scale industrial production processes. The result is key knowledge for students at technical universities and professionals already working in industry. '... such an enterprise will be of great value to the community, to professionals as well as graduate and undergraduate students attempting to move into the field of modern catalysis and kinetics. I strongly recommend you publish this book based on the proposal.' - Prof. Dr. G. A. Samorjai, University of California 'Both authors are well respected specialists, with a very long record of original top-quality work and an international reputation. A book from these authors will be considered an authoritative piece of work, I definitely support this project and I am looking forward to use the book when published.' - Prof. Dr. D. E. Resasco, University of Oklahoma 'I wholly support the proposed project. The authors are very competent young colleagues and there is a real need for such a textbook' - Prof. Dr. G. Ertl, Fritz-Haber-Institut, Max-Planck-Gesellschaft, Berlin


Bridging Heterogeneous and Homogeneous Catalysis

Bridging Heterogeneous and Homogeneous Catalysis
Author: Can Li
Publisher: John Wiley & Sons
Total Pages: 860
Release: 2014-04-03
Genre: Technology & Engineering
ISBN: 3527675922

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There are two main disciplines in catalysis research -- homogeneous and heterogeneous catalysis. This is due to the fact that the catalyst is either in the same phase (homogeneous catalysis) as the reaction being catalyzed or in a different phase (heterogeneous catalysis). Over the past decade, various approaches have been implemented to combine the advantages of homogeneous catalysis (efficiency, selectivity) with those of heterogeneous catalysis (stability, recovery) by the heterogenization of homogeneous catalysts or by carrying out homogeneous reactions under heterogeneous conditions. This unique handbook fills the gap in the market for an up-to-date work that links both homogeneous catalysis applied to organic reactions and catalytic reactions on surfaces of heterogeneous catalysts. As such, it highlights structural analogies and shows mechanistic parallels between the two, while additionally presenting kinetic analysis methods and models that either work for both homogeneous and heterogeneous catalysis. Chapters cover asymmetric, emulsion, phase-transfer, supported homogeneous, and organocatalysis, as well as in nanoreactors and for specific applications, catalytic reactions in ionic liquids, fluorous and supercritical solvents and in water. Finally, the text includes computational methods for investigating structure-reactivity relations. With its wealth of information, this invaluable reference provides academic and industrial chemists with novel concepts for innovative catalysis research.


Heterogeneous Catalysts

Heterogeneous Catalysts
Author: Wey Yang Teoh
Publisher: John Wiley & Sons
Total Pages: 768
Release: 2021-03-01
Genre: Technology & Engineering
ISBN: 3527813586

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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.


Introduction to Non-linear Kinetics in Heterogeneous Catalysis

Introduction to Non-linear Kinetics in Heterogeneous Catalysis
Author: Yuri I. Pyatnitsky
Publisher: Nova Publishers
Total Pages: 204
Release: 2000
Genre: Science
ISBN: 9781560728191

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This book comprises seven chapters. The first chapter addresses a phenomenological approach to the concept 'reaction rate', which views the complex reaction as a single unit whose progress if judged from measurements of the formation rates of the reaction participants; it also sets forth the main strategies by which to determine the rates of heterogeneous catalytic reactions. Another approach, a mechanistic one, relying upon the reaction mechanisms considered in the second chapter that has recourse to the Horiuti-Temkin complex reaction kinetics theory and the elementary statement of the graph method application in chemical kinetics. The third, fourth and fifth chapters consistently expound the philosophy of the steady state multiplicity, auto-oscillations, and the reciprocal effect of competitive catalytic reactions. The sixth and seventh chapters concentrate on the kinetics of some pragmatically important heterogeneous and heterogeneous-homogeneous catalytic reactions. Most results, presented in these chapters were obtained in the authors' laboratories.


Dynamics of Surfaces and Reaction Kinetics in Heterogeneous Catalysis

Dynamics of Surfaces and Reaction Kinetics in Heterogeneous Catalysis
Author: G.F. Froment
Publisher: Elsevier
Total Pages: 611
Release: 1997-09-03
Genre: Technology & Engineering
ISBN: 0080530621

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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.


Heterogeneous Catalysis

Heterogeneous Catalysis
Author: Georgiĭ Konstantinovich Boreskov
Publisher: Nova Publishers
Total Pages: 254
Release: 2003
Genre: Science
ISBN: 9781590338643

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Table of contents


Modeling and Simulation of Heterogeneous Catalytic Reactions

Modeling and Simulation of Heterogeneous Catalytic Reactions
Author: Olaf Deutschmann
Publisher: John Wiley & Sons
Total Pages: 364
Release: 2013-09-18
Genre: Science
ISBN: 3527639888

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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.