Reaction Mechanisms for Catalytic Partial Oxidation Systems PDF Download
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Author: Bharthwaj Anantharaman
Publisher:
ISBN:
Category :
Languages : en
Pages : 395
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Book Description
(Cont.) Formulas for activation energies have been derived for generic reaction types, including simple adsorption, dissociation-recombination, and disproportionation reactions. Basis of the correction approach is the Bond Additivity Correction (BAC) procedures, which apply atomic, molecular and bond- wise modifications to enthalpies of molecules predicted by G3B3 and G3MP2B3 composite quantum chemistry methods available in Gaussian® suite of programs. The new procedures have improved the accuracy of thermochemical properties for open and closed shell molecules containing various chemical moieties, multireference configurations, isomers and degrees of saturation involving elements from first 3 rows of the periodic table. The detailed mechanism explains the selectivity to ethylene oxide based on the parallel branching reactions of surface oxametallacycle to epoxide and acetaldehyde. Using Decomposition Tree Approach, surface reactions and species have been generated to develop a comprehensive mechanism for epoxidation. As a result of these developments in the thesis, chemisorption enthalpies can now be estimated within 3 kcal/mol of experimental values for transition metal catalysts and enthalpies predicted by G3B3 and G3MP2B3 Gaussian methods can be corrected within 0.5 kcal/mol. Examples of heterogeneous reaction systems involving silver-catalyzed ethylene epoxidation demonstrate the effectiveness of the methodologies developed in this work.
Author: Bharthwaj Anantharaman
Publisher:
ISBN:
Category :
Languages : en
Pages : 395
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Book Description
(Cont.) Formulas for activation energies have been derived for generic reaction types, including simple adsorption, dissociation-recombination, and disproportionation reactions. Basis of the correction approach is the Bond Additivity Correction (BAC) procedures, which apply atomic, molecular and bond- wise modifications to enthalpies of molecules predicted by G3B3 and G3MP2B3 composite quantum chemistry methods available in Gaussian® suite of programs. The new procedures have improved the accuracy of thermochemical properties for open and closed shell molecules containing various chemical moieties, multireference configurations, isomers and degrees of saturation involving elements from first 3 rows of the periodic table. The detailed mechanism explains the selectivity to ethylene oxide based on the parallel branching reactions of surface oxametallacycle to epoxide and acetaldehyde. Using Decomposition Tree Approach, surface reactions and species have been generated to develop a comprehensive mechanism for epoxidation. As a result of these developments in the thesis, chemisorption enthalpies can now be estimated within 3 kcal/mol of experimental values for transition metal catalysts and enthalpies predicted by G3B3 and G3MP2B3 Gaussian methods can be corrected within 0.5 kcal/mol. Examples of heterogeneous reaction systems involving silver-catalyzed ethylene epoxidation demonstrate the effectiveness of the methodologies developed in this work.
Author: Emil John Klein
Publisher:
ISBN:
Category :
Languages : en
Pages : 300
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Book Description
Author: Dushyant Shekhawat
Publisher: Elsevier
ISBN: 0444535640
Category : Technology & Engineering
Languages : en
Pages : 569
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Book Description
Fuel Cells: Technologies for Fuel Processing provides an overview of the most important aspects of fuel reforming to the generally interested reader, researcher, technologist, teacher, student, or engineer. The topics covered include all aspects of fuel reforming: fundamental chemistry, different modes of reforming, catalysts, catalyst deactivation, fuel desulfurization, reaction engineering, novel reforming concepts, thermodynamics, heat and mass transfer issues, system design, and recent research and development. While no attempt is made to describe the fuel cell itself, there is sufficient description of the fuel cell to show how it affects the fuel reformer. By focusing on the fundamentals, this book aims to be a source of information now and in the future. By avoiding time-sensitive information/analysis (e.g., economics) it serves as a single source of information for scientists and engineers in fuel processing technology. The material is presented in such a way that this book will serve as a reference for graduate level courses, fuel cell developers, and fuel cell researchers. - Chapters written by experts in each area - Extensive bibliography supporting each chapter - Detailed index - Up-to-date diagrams and full colour illustrations
Author: Srinivas Tummala
Publisher:
ISBN:
Category :
Languages : en
Pages : 272
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Book Description
Author: Konstantin P. Bryliakov
Publisher: Springer Nature
ISBN: 9813297514
Category : Science
Languages : en
Pages : 295
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Book Description
The demand for novel efficient and environmentally sustainable chemo, regio- and stereoselective catalyst systems for the oxidation of organic substrates is continuously growing in line with toughening economic and environmental constraints. This book addresses these issues; it consists of eleven chapters written by world-recognized experts in green and sustainable oxidation catalysis. The most urgent and challenging topics, in the judgment of the editor, such as green asymmetric epoxidations, sulfoxidatiuons, C–H oxidations; oxidation catalysis by polyoxometalates and oxidations in non-conventional solvents, etc. have been critically reviewed in this book. Both fundamental aspects, such as catalysts design, catalytic properties, nature of catalytically active sites and reaction mechanisms, and practical outlook of the oxidations have been addressed by the authors. The book appeals to a broad readership, particularly graduate students, employees of universities and research organizations, and industrial researchers, particularly those working in the areas of homogeneous oxidation catalysis, asymmetric synthesis, organocatalysis, sustainable catalytic processes and green chemistry, mechanisms of catalytic reactions, synthesis of bioactive compounds, biomimetic chemistry, etc. Konstantin Bryliakov is Leading Researcher at the Boreskov Institute of Catalysis. In 2016, he was elected Honorary Professor of the Russian Academy of Sciences.
Author: Daniel Duprez
Publisher: World Scientific
ISBN: 1783263342
Category : Science
Languages : en
Pages : 1035
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Book Description
This book offers a comprehensive overview of the most recent developments in both total oxidation and combustion and also in selective oxidation. For each topic, fundamental aspects are paralleled with industrial applications. The book covers oxidation catalysis, one of the major areas of industrial chemistry, outlining recent achievements, current challenges and future opportunities. One distinguishing feature of the book is the selection of arguments which are emblematic of current trends in the chemical industry, such as miniaturization, use of alternative, greener oxidants, and innovative systems for pollutant abatement. Topics outlined are described in terms of both catalyst and reaction chemistry, and also reactor and process technology.
Author: Albert George Dietz
Publisher:
ISBN:
Category :
Languages : en
Pages : 362
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Book Description
Author: T.H. Fleisch
Publisher: Elsevier
ISBN: 0080537316
Category : Technology & Engineering
Languages : en
Pages : 577
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Book Description
This volume contains peer-reviewed manuscripts describing the scientific and technological advances presented at the 6th Natural Gas Conversion Sumposium held in Alaska in June 2001. This symposium continues the tradition of excellence and the status as the premier technical meeting in this area established by previous meetings.The 6th Natural Gas Conversion Symposium is conducted under the overall direction of the Organizing Committee. The Program Committee was responsible for the review, selection, editing of most of the manuscripts included in this volum. A standing International Advisory Board has ensured the effective long-term planning and the continuity and technical excellence of these meetings.
Author: Andrew L. Dicks
Publisher: John Wiley & Sons
ISBN: 1118706978
Category : Technology & Engineering
Languages : en
Pages : 488
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Book Description
Since publication of the first edition of Fuel Cell Systems Explained, three compelling drivers have supported the continuing development of fuel cell technology. These are: the need to maintain energy security in an energy-hungry world, the desire to move towards zero-emission vehicles and power plants, and the mitigation of climate change by lowering of CO2 emissions. New fuel cell materials, enhanced stack performance and increased lifetimes are leading to the emergence of the first truly commercial systems in applications that range from fork-lift trucks to power sources for mobile phone towers. Leading vehicle manufacturers have embraced the use of electric drive-trains and now see hydrogen fuel cells complementing advanced battery technology in zero-emission vehicles. After many decades of laboratory development, a global but fragile fuel cell industry is bringing the first commercial products to market. This thoroughly revised edition includes several new sections devoted to, for example, fuel cell characterisation, improved materials for low-temperature hydrogen and liquid-fuelled systems, and real-world technology implementation. Assuming no prior knowledge of fuel cell technology, the third edition comprehensively brings together all of the key topics encompassed in this diverse field. Practitioners, researchers and students in electrical, power, chemical and automotive engineering will continue to benefit from this essential guide to the principles, design and implementation of fuel cell systems.
Author: Rentao Mu
Publisher: Springer
ISBN: 3662552442
Category : Science
Languages : en
Pages : 99
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Book Description
In this thesis, the author outlines the construction of active structure and modulation of catalytic reactivity of Pt-based bi-component catalysts, from the model systems to real supported catalysts. The thesis investigates the promotion effect of the second components on catalytic performance of Pt catalysts, and presents the reversible generation of the “sandwich-like” structure of Pt-Ni catalysts, containing both surface NiO1-X and subsurface Ni by alternating redox treatments at medium temperature. With the aid of single layer graphene, the dynamic process of chemical reactions occurring on the Pt(111) surface can be visualized using in-situ LEEM and DUV-PEEM techniques, the results of which are included here. The author reveals that the graphene layer exhibits a strong confinement effect on the chemistry of molecules underneath and the intercalated CO can desorb from the Pt surface around room temperature and in UHV, which may promote the CO oxidation confined under graphene.
