computational methods in catalysis and materials science an introduction for scientists and engineers

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Computational Methods In Catalysis And Materials Science

Author : Rutger A. van Santen
ISBN : 9783527802661
Genre : Technology & Engineering
File Size : 59. 72 MB
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This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.

Computational Methods In Catalysis And Materials Science

Author : Rutger A. van Santen
ISBN : 9783527320325
Genre : Technology & Engineering
File Size : 40. 90 MB
Format : PDF
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This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.

Molecular Heterogeneous Catalysis

Author : Rutger A. van Santen
ISBN : 9783527608348
Genre : Science
File Size : 60. 77 MB
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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.

Modeling And Simulation Of Heterogeneous Catalytic Reactions

Author : Olaf Deutschmann
ISBN : 9783527639885
Genre : Science
File Size : 44. 75 MB
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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.

Catalysis

Author : Matthias Beller
ISBN : 352732349X
Genre : Science
File Size : 78. 36 MB
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Catalysis has revolutionized the chemical industry as catalysts are used in the production of most chemicals, resulting in a multi-billion euro business. This advanced textbook is a must-have for all Master and PhD students in the field as it adopts a unique interdisciplinary approach to the topic of catalysis. It presents a collection of chapters that explain the fundamentals of catalysis as the area has developed over the past decades and introduces new catalytic systems that are of becoming of increasing current importance. It covers all the essential principles, ranging from catalytic processes at the molecular level to catalytic reactor design and includes several case studies illustrating the importance of catalysts in the chemical industry.

Computational Methods For Large Systems

Author : Jeffrey R. Reimers
ISBN : 9780470934722
Genre : Science
File Size : 34. 33 MB
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While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It’s a book that will enhance the your calculating confidence and improve your ability to predict new effects and solve new problems.

Heterogeneous Catalysis At Nanoscale For Energy Applications

Author : Franklin (Feng) Tao
ISBN : 9780470952603
Genre : Science
File Size : 50. 29 MB
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"A key technology in the chemical and energy industries, heterogeneous catalysis is growing in importance owing to its potential for solving global energy problems. This volume covers both fundamental concepts and recent advances in the field, offering an in-depth look at the synthesis and characterization of nanocatalysts as well as a mechanistic understanding of catalysis at atomic level for important processes of energy conversion. Comprehensive and authoritative, the book provides scientists and engineers with a foundation for pioneering the next technical catalysts for energy efficient technologies"--

New And Future Developments In Catalysis

Author : Steven L Suib
ISBN : 9780444538833
Genre : Technology & Engineering
File Size : 39. 28 MB
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New and Future Developments in Catalysis is a package of books that compile the latest ideas concerning alternate and renewable energy sources and the role that catalysis plays in converting new renewable feedstock into biofuels and biochemicals. Both homogeneous and heterogeneous catalysts and catalytic processes will be discussed in a unified and comprehensive approach. There will be extensive cross-referencing within all volumes. This volume presents a complete picture of all carbon dioxide (CO2) sources, outlines the environmental concerns regarding CO2, and critically reviews all current CO2 activation processes. Furthermore, the volume discusses all future developments and gives a critical economic analysis of the various processes. Offers in-depth coverage of all catalytic topics of current interest and outlines future challenges and research areas A clear and visual description of all parameters and conditions, enabling the reader to draw conclusions for a particular case Outlines the catalytic processes applicable to energy generation and design of green processes

Catalysis

Author : Gadi Rothenberg
ISBN : 9783527808885
Genre : Science
File Size : 48. 7 MB
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After the great success now in its 2nd Edition: This textbook covers all aspects of catalysis, including computational methods, industrial applications and green chemistry

Fundamental Concepts In Heterogeneous Catalysis

Author : Jens K. N?rskov
ISBN : 9781118892022
Genre : Technology & Engineering
File Size : 38. 3 MB
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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

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