Download or read book Computational Insight Into Catalytic Hydrogenation of Nitrogen and Carbon Monoxide written by Andrew J. Medford and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational modeling is becoming an increasingly important tool in the design of heterogeneous catalysts. This thesis explores recent advances in the atomic-scale computational design of catalytic materials. Nitrogen hydrogenation is used to illustrate the core concepts in part I, and these concepts are applied to a wide range of carbon monoxide hydrogenation reactions in part II. Nitrogen hydrogenation, or ammonia synthesis, is one of the most important catalytic processes ever discovered. Industrial-scale ammonia synthesis enabled the mass production of fertilizers which are now used to produce approximately half of the global food supply. Ammonia synthesis is also a well-studied and relatively simple catalytic reaction, and has served as a bellwether reaction for computation in heterogeneous catalysis. Part I of this thesis revisits the ammonia synthesis reaction. Chapter 2 discusses the importance of ammonia synthesis and heterogeneous catalysis in general. Chapter 3 introduces density functional theory (DFT), the workhorse method in quantum-mechanical studies of catalytic materials. Chapter 4 examines how DFT energies can be combined with kinetic modeling in order to gain insight into catalytic trends and design strategies for ammonia synthesis. Chapter 5 applies a novel method for uncertainty quantification and error propagation in order to demonstrate the robustness of the computational catalyst design against uncertainty in the DFT calculations. Hydrogenation of carbon monoxide (CO) is a complex process with many potentially valuable products including methane, methanol, and higher hydrocarbons and alcohols. These reactions will play an increasingly important role in the global economy as fossil resources are exhausted and replaced by more sustainable synthetic fuels. Part II of the thesis applies many of the concepts introduced in part I to CO hydrogenation reactions. Chapter 6 examines the production of ethanol from synthesis gas (CO and H2) and applies the techniques of chapter 4 in order to map the activity and selectivity trends across transition-metal (211) surfaces. Several alloys are identified as promising catalysts for selective ethanol synthesis, including CoCu and CoPt alloys. Chapter 7 combines computational methods and experiments to provide insight into the complex selectivity patterns of CO hydrogenation over rhodium catalysts, indicating that the reaction is structure sensitive and that rhodium catalysts are intrinsically selective toward acetaldehyde rather than ethanol. Chapter 8 and chapter 9 examine CO hydrogenation over non-metallic catalysts (Mo2C and ZnO), revealing the importance of surface termination and the fundamentally different surface reactivity of transition-metal compounds.
Download or read book The Chemistry of the Catalyzed Hydrogenation of Carbon Monoxide written by G. Henrici-Olive and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 239 pages. Available in PDF, EPUB and Kindle. Book excerpt: During the oil embargo, in the winter 1973174, parts of Western Europe present ed an almost war-like aspect on Saturdays and Sundays: no traffic on the high ways, no crowds at ski resorts and other weekend entertainment places, no gaso line at the pumps. Living and teaching then in that part of the world, and discussing the situa tion with our students, we came to the conclusion that it would be timely to col lect the fine chemistry already known at the time in the field of conversion of coal to gasoline and other chemicals, and by this way help to draw the attention to this important alternative to crude oil. The idea of this book was born. The energy shock of the early seventies has been healthy and of great conse quences in chemistry. Large amounts of research money have been put to work since, and our knowledge of the possibilities and limitations of coal-based chemistry has increased enormously. During several years it appeared inap propriate to write a monograph about a topic which was in the midst of such an impetuous development. Nevertheless, we collected, and critically selected, the upcoming work as it appeared in the literature, and also tried to provide some modest input ourselves. Now, ten years later, the situation seems to be settled to a certain degree.
Download or read book Catalytic Hydrogenation and Reduction written by Edward Bradford Maxted and published by . This book was released on 1919 with total page 120 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book CO2 Hydrogenation Catalysis written by Yuichiro Himeda and published by John Wiley & Sons. This book was released on 2021-03-30 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt: A guide to the effective catalysts and latest advances in CO2 conversion in chemicals and fuels Carbon dioxide hydrogenation is one of the most promising and economic techniques to utilize CO2 emissions to produce value-added chemicals. With contributions from an international team of experts on the topic, CO2 Hydrogenation Catalysis offers a comprehensive review of the most recent developments in the catalytic hydrogenation of carbon dioxide to formic acid/formate, methanol, methane, and C2+ products. The book explores the electroreduction of carbon dioxide and contains an overview on hydrogen production from formic acid and methanol. With a practical review of the advances and challenges in future CO2 hydrogenation research, the book provides an important guide for researchers in academia and industry working in the field of catalysis, organometallic chemistry, green and sustainable chemistry, as well as energy conversion and storage. This important book: Offers a unique review of effective catalysts and the latest advances in CO2 conversion Explores how to utilize CO2 emissions to produce value-added chemicals and fuels such as methanol, olefins, gasoline, aromatics Includes the latest research in homogeneous and heterogeneous catalysis as well as electrocatalysis Highlights advances and challenges for future investigation Written for chemists, catalytic chemists, electrochemists, chemists in industry, and chemical engineers, CO2 Hydrogenation Catalysis offers a comprehensive resource to understanding how CO2 emissions can create value-added chemicals.
Download or read book B C N Nanotubes and Related Nanostructures written by Yoke Khin Yap and published by Springer Science & Business Media. This book was released on 2009-05-28 with total page 309 pages. Available in PDF, EPUB and Kindle. Book excerpt: Carbon nanotubes (CNTs) and Boron nitride nanotubes (BNNTs) are part of the so-called B-C-N material system, which includes novel nanostructures of carbon (C), doped-carbon, boron (B), boron nitride (BN), carbon nitride (CNx), boron-carbon nitride (BxCyNz), and boron carbide (BxCy). BNNTs and CNTs are structurally similar and share extraordinary mechanical properties, but they differ in chemical, biological, optical, and electrical properties. Therefore, hybrid nanotubes constructed of B, C, N elements are expected to form a new class of nanotubes with tunable properties between those of CNTs and BNNTs. In addition, these B-C-N nanostructures will further enhance and complement the applications of CNTs and BNNTs. With contributions from leading experts, B-C-N Nanotubes and Related Nanostructures is the first book to cover all theoretical and experimental aspects of this emerging material system, and meets the need for a comprehensive summary of the tremendous advances in research on B-C-N materials in recent years.
Download or read book Celebrating the Work of Prof Sourav Pal Computational Approaches in Catalysis written by Soumyajit Roy and published by Frontiers Media SA. This book was released on 2022-05-25 with total page 160 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Metal Catalyzed Asymmetric Hydrogenation Evolution and Prospect written by and published by Academic Press. This book was released on 2021-11-23 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal-Catalyzed Asymmetric Hydrogenation, Volume 68 in the Advances in Catalysis series, fills the gap between journal papers and textbooks across diverse areas of catalysis research. For more than 60 years, this series has recorded and presented the latest progress in the field of catalysis, giving the scientific community comprehensive and authoritative reviews. Chapters in this new release include Asymmetric hydrogenation of functionalized olefins, Asymmetric hydrogenation of unfunctionalized olefins or with poorly coordinative groups, Asymmetric hydrogenation of imines, Asymmetric hydrogenation of ketones, Asymmetric hydrogenation in industry, and Computational insights into metal-catalyzed asymmetric hydrogenation. This series is an invaluable and comprehensive resource for chemical engineers and chemists working in the field of catalysis in both academia and industry, with this release focusing on solid acids, surface acidity and heterogeneous acid catalysis. Contains authoritative reviews written by experts in the field Explores topics that reflect progress in the field, such as catalyst synthesis, catalyst characterization, catalytic chemistry, reaction engineering, computational chemistry and physics Provides insightful and critical articles that are fully edited to suit various backgrounds
Download or read book Exploring Chemical Concepts Through Theory and Computation written by Shubin Liu and published by John Wiley & Sons. This book was released on 2024-10-21 with total page 594 pages. Available in PDF, EPUB and Kindle. Book excerpt: Deep, theoretical resource on the essence of chemistry, explaining the sixteen most important concepts including redox states and bond types Exploring Chemical Concepts Through Theory and Computation provides a comprehensive account of how the three widely used theoretical frameworks of valence bond theory, molecular orbital theory, and density functional theory, along with a variety of important chemical concepts, can between them describe and efficiently and reliably predict key chemical parameters and phenomena. By comparing the three main theoretical frameworks, readers will become competent in choosing the right modeling approach for their task. The authors go beyond a simple comparison of existing algorithms to show how data-driven theories can explain why chemical compounds behave the way they do, thus promoting a deeper understanding of the essence of chemistry. The text is contributed to by top theoretical and computational chemists who have turned computational chemistry into today's data-driven and application-oriented science. Exploring Chemical Concepts Through Theory and Computation discusses topics including: Orbital-based approaches, density-based approaches, chemical bonding, partial charges, atoms in molecules, oxidation states, aromaticity and antiaromaticity, and acidity and basicity Electronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysis Electrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decomposition Chemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, and as well as key connections between related concepts Aimed at both novice and experienced computational, theoretical, and physical chemists, Exploring Chemical Concepts Through Theory and Computation is an essential reference to gain a deeper, more advanced holistic understanding of the field of chemistry as a whole.
Download or read book Plasma Catalysis written by Annemie Bogaerts and published by MDPI. This book was released on 2019-04-02 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: Plasma catalysis is gaining increasing interest for various gas conversion applications, such as CO2 conversion into value-added chemicals and fuels, N2 fixation for the synthesis of NH3 or NOx, methane conversion into higher hydrocarbons or oxygenates. It is also widely used for air pollution control (e.g., VOC remediation). Plasma catalysis allows thermodynamically difficult reactions to proceed at ambient pressure and temperature, due to activation of the gas molecules by energetic electrons created in the plasma. However, plasma is very reactive but not selective, and thus a catalyst is needed to improve the selectivity. In spite of the growing interest in plasma catalysis, the underlying mechanisms of the (possible) synergy between plasma and catalyst are not yet fully understood. Indeed, plasma catalysis is quite complicated, as the plasma will affect the catalyst and vice versa. Moreover, due to the reactive plasma environment, the most suitable catalysts will probably be different from thermal catalysts. More research is needed to better understand the plasma–catalyst interactions, in order to further improve the applications.
Download or read book Catalytic Conversion of Carbon containing Compounds Into Valuable Chemicals and Fuels written by Zhuo Cheng and published by . This book was released on 2014 with total page 146 pages. Available in PDF, EPUB and Kindle. Book excerpt: Conversion of carbon-containing compounds, especially C1 compounds such as carbon dioxide and methane, to valuable chemicals and fuels will hopefully address concerns over decreasing supplies of fossil fuels and mitigate the eects of greenhouse gas emissions on global climate change. Many challenges, however, remain to be addressed before these technologies may be adopted on an industrial scale. Chiefly, catalysts must be developed to activate carbon-containing compounds from their thermodynamically stable ground states, using hydrogen, electrons, or heat as energy sources. We chose as model catalytic systems: 1) Metathesis of ethene and 2-butene; 2) Methane dehydrogenation and carbon dioxide hydrogenation. We developed three computational methodologies to study these processes across a range of length and time scales. First, we investigated how electronic structure affects the properties and reactivity of these catalyst systems; by computing the partial electronic density of states, electronic localization function, and excess spin density, we showed how redox supports, such as ceria, promote electron transfer reactions. We applied this to the studies of methane activation and carbon dioxide activation. Second, we developed a non-equilibrium thermodynamics approach to calculate energies of activation at nite temperatures, based on the Bronsted-Evans-Polanyi principle and the Nudged Elastic Band method. Third, we developed an approach to numerically compute heat capacities and other thermodynamic properties on extended catalytic systems that are comparable in accuracy and precision to methods that have been well-developed for gas-phase molecules. We applied these to the studies of metathesis propagation and carbon dioxide hydrogenation. We gained mechanistic, thermodynamic, and kinetic insight into the elementary steps that comprise larger reaction networks of interest to the broader catalysis community. Ultimately, these theoretical and computational predictions can be used to guide experimental design, synthesis, and characterization of new catalyst systems.
Download or read book Hydrogenation written by S. David Jackson and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-09-24 with total page 326 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book gives a comprehensive overview of modern hydrogenation methods used in organic synthesis. In clearly structured chapters, the authors cover the catalysts, scope and limitations of their application, and the techniques for hydrogenation of carbon-carbon, carbon-heteroatom and heteroatom-heteroatom multiple bonds.
Download or read book Catalytic Hydrogenation written by L. Cervený and published by Elsevier. This book was released on 1986-08-01 with total page 705 pages. Available in PDF, EPUB and Kindle. Book excerpt: The collection of contributions in this volume presents the most up-to-date findings in catalytic hydrogenation. The individual chapters have been written by 36 top specialists each of whom has achieved a remarkable depth of coverage when dealing with his particular topic. In addition to detailed treatment of the most recent problems connected with catalytic hydrogenations, the book also contains a number of previously unpublished results obtained either by the authors themselves or within the organizations to which they are affiliated.Because of its topical and original character, the book provides a wealth of information which will be invaluable not only to researchers and technicians dealing with hydrogenation, but also to all those concerned with homogeneous and heterogeneous catalysis, organic technology, petrochemistry and chemical engineering.
Download or read book Transformation of Carbon Dioxide to Formic Acid and Methanol written by Wan-Hui Wang and published by Springer. This book was released on 2017-10-26 with total page 128 pages. Available in PDF, EPUB and Kindle. Book excerpt: This brief explains the principles and fundamentals of carbon dioxide utilization and highlights the transformation to fuels and value-added chemicals such as formic acid and methanol. It is divided into six chapters, including an introduction to the basics of CO2 utilization and transformation of CO2 to formic acid and methanol with homogeneous and heterogeneous catalysts, respectively. The brief will appeal to a wide readership of academic and industrial researchers focusing on homogeneous and heterogeneous catalysis, organometallic chemistry, green chemistry, energy conversion and storage.
Download or read book Computational Insights Into the Mechanism of the Selective Catalytic Reduction of NOx Fe Versus Cu Exchanged Zeolite Catalysts written by Julian Rudolph and published by . This book was released on 2019 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: We computationally investigate the mechanism of the reduction half-cycle of the selective catalytic reduction of nitrogen oxides with ammonia. We compare both Fe- and Cu-exchanged zeolite catalysts and aim at exploring all accessible reaction pathways. From our calculations, a comprehensive picture emerges that unifies several previous mechanistic proposals. We find that both for Fe and for Cu catalysts different reaction pathways are feasible but some of the possible reaction pathways differ in these two cases. Our computational results provide a basis for the interpretation of in situ spectroscopic investigations that can possibly distinguish the different mechanistic pathways.
Download or read book Homogeneous Hydrogenation written by P.A. Chaloner and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: Homogeneous hydrogenation is one of the most thoroughly studied fields of homogeneous catalysis. The results of these studies have proved to be most important for an understanding of the underlying principles of the activation of small molecules by transition metal complexes. During the past three decades homogeneous hydrogenation has found widespread application in organic chemistry, including the production of important pharmaceuticals, especially where a sophisticated degree of selectivity is required. This volume presents a general account of the main principles and applications of homogeneous hydrogenation by transition metal complexes. Special attention is devoted to the mechanisms by which these processes occur, and the role of the recently discovered complexes of molecular hydrogen is described. Sources of hydrogen, other than H2, are also considered (transfer hydrogenation). The latest achievements in highly stereoselective hydrogenations have made possible many new applications in organic synthesis. These applications are documented by giving details of the reduction of important unsaturated substrates (alkenes, alkynes, aldehydes and ketones, nitrocompounds, etc.). Hydrogenation in biphasic and phase transfer catalyzed systems is also described. Finally, a discussion of the biochemical routes of H2 activation highlights the similarities and differences in performing hydrogenation in both natural and synthetic systems. For researchers working in the fields of homogeneous catalysis, especially in areas such as pharmaceuticals, plastics and fine chemicals.
Download or read book Olefin Polymerization written by Walter Kaminsky and published by Wiley-VCH. This book was released on 2006-08-18 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: With an enormous velocity, olefin polymerization has expanded to one of the most significant fields in polymers since the first industrial use about 50 years ago. In 2005, 100 million tons of polyolefins were produced - the biggest part was catalyzed by metallorganic compounds. The Hamburg Macromolecular Symposium 2005 with the title "Olefin Polymerization" involved topics such as new catalysts and cocatalysts, kinetics, mechanism and polymer reaction engineering, synthesis of special polymers, and characterization of polyolefins. The conference combined scientists from different disciplines to discuss latest research results of polymers and to offer each other the possibility of cooperation. This is reflected in this volume, which contains invited lectures and selected posters presented at the symposium.
Download or read book Practical Catalytic Hydrogenation written by Morris Freifelder and published by John Wiley & Sons. This book was released on 1971 with total page 686 pages. Available in PDF, EPUB and Kindle. Book excerpt:
