Download or read book DFT Modelling of Methane Oxidation with H2O2 Over Heterogeneous Catalysts written by Adam Thetford and published by . This book was released on 2012 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Insight Into Heterogeneous Catalytic Reactions written by Jinyu Zhang and published by . This book was released on 2013 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Ab Initio DFT Modeling of the Oxidation of Methane on Transition Metal Catalysts written by George Psofogiannakis and published by . This book was released on 2007 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Homogeneous and Heterogeneous Steps in Catalytic Methane Oxidation written by Mark Bradley Davis and published by . This book was released on 1999 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The oxidation of methane over heterogeneous catalysts written by Thomas Geoffrey Nevell and published by . This book was released on 1968 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Iron Catalysis written by Bernd Plietker and published by Springer Science & Business Media. This book was released on 2011-01-05 with total page 227 pages. Available in PDF, EPUB and Kindle. Book excerpt: Juan I. Padrón and Víctor S. Martín: Catalysis by means of Fe-based Lewis acids; Hiroshi Nakazawa*, Masumi Itazaki: Fe–H Complexes in Catalysis; Kristin Schröder, Kathrin Junge, Bianca Bitterlich, and Matthias Beller: Fe-catalyzed Oxidation Reactions of Olefins, Alkanes and Alcohols: Involvement of Oxo- and Peroxo Complexes; Chi-Ming Che, Cong-Ying Zhou, Ella Lai-Ming Wong: Catalysis by Fe=X Complexes (X=NR, CR2); René Peters, Daniel F. Fischer and Sascha Jautze: Ferrocene and Half Sandwich Complexes as Catalysts with Iron Participation; Markus Jegelka, Bernd Plietker: Catalysis by Means of Complex Ferrates.
Download or read book Methane Conversion by Oxidative Processes written by Wolf and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 556 pages. Available in PDF, EPUB and Kindle. Book excerpt: A reasonable case could be made that the scientific interest in catalytic oxidation was the basis for the recognition of the phenomenon of catalysis. Davy, in his attempt in 1817 to understand the science associated with the safety lamp he had invented a few years earlier, undertook a series of studies that led him to make the observation that a jet of gas, primarily methane, would cause a platinum wire to continue to glow even though the flame was extinguished and there was no visible flame. Dobereiner reported in 1823 the results of a similar investigation and observed that spongy platina would cause the ignition of a stream of hydrogen in air. Based on this observation Dobereiner invented the first lighter. His lighter employed hydrogen (generated from zinc and sulfuric acid) which passed over finely divided platinum and which ignited the gas. Thousands of these lighters were used over a number of years. Dobereiner refused to file a patent for his lighter, commenting that "I love science more than money." Davy thought the action of platinum was the result of heat while Dobereiner believed the ~ffect ~as a manifestation of electricity. Faraday became interested in the subject and published a paper on it in 1834; he concluded that the cause for this reaction was similar to other reactions.
Download or read book Density Functional Theory and Kinetic Study of Catalytic Methane Conversion and Ammonia Decomposition written by Domoina Fanomezana Holiharimanana and published by . This book was released on 2023 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The price fluctuation and depletion of crude oil have led to the fervent interest in finding alternatives that can satisfy our increasing need for energy. In the past decades, two primary approaches are seen as promising ways to remedy our dependence on crude oil: first, the use of natural gas, primarily methane, to produce high-value hydrocarbons, and second, the use of ammonia as a hydrogen carrier. In this dissertation, we used density functional theory (DFT) calculation and kinetic modeling to investigate methane activation and C-C coupling on WC as well as the ammonia decomposition over the CoNi alloy surface. From our methane conversion project, we investigated the reactivity of W-terminated WC(0001) and WC(112 ̅0) surface toward methane activation and conversion to produce C2 moieties using DFT. We first calculate the intermediates binding energies and activation and reaction energies of methane dissociation. We found that WC(112 ̅0) is better at dissociating the first C-H bond than WC(0001). Our results also indicate that the surface is likely populated by (CH)ads species. The mobility of (CH)ads species on both surfaces allows the possibility of C-C coupling, resulting in a precursor for higher hydrocarbon formation. Our results also demonstrate that the WC(0001) surface favors the production of the (C2H2)ads species, whereas the WC(112 ̅0) surface dissociates CHx completely, resulting in coke formation. Thus, methane dissociates readily on the WC surfaces whereas the formation of the C2 species is sensitive to the surface structure. The DFT study on ammonia decomposition has been performed in close collaboration with the experimental study. A highly active catalyst consisting of CoNi alloy nanoparticles well-dispersed on a MgO-CeO2-SrO mixed oxide support with potassium promotion exhibited a performance matching that of the Ru-based catalysts. Extensive characterization in combination with the DFT results revealed that the CoNi alloy surface and metal/oxide interfaces are the active sites for catalytic decomposition of ammonia. Moreover, the much improved catalytic activity stems mainly from the presence of interface where the recombinative desorption of nitrogen has been greatly enhanced. These have been demonstrated by examining the detailed elementary steps of ammonia decomposition on the Co, Ni, Co2Ni, CoNi2 (111) surfaces and at the CeO2/Co2Ni interface. We calculated the binding energies of intermediates and the activation energies of each elementary step in ammonia decomposition. We found that on the Co, Ni, Co2Ni, CoNi2 surfaces, N-N bond formation is the rate-determining step, with the CoNi alloy surfaces having a lower activation energy than the pure metal surfaces. Over the CeO2/Co2Ni interface, however, N-H bond dissociation becomes rate-determining. The high catalytic activity at the CeO2/Co2Ni interface originates from the localized charge polarization due to alloying and the presence of the oxide which drastically facilitates N2* formation. We then integrated the DFT-calculated adsorption and activation energies in the microkinetic modeling of ammonia decomposition on the Co, Co2Ni, CoNi2, and Ni surfaces, focusing on the alloying effect. Two cases were investigated: ammonia decomposition in the 1) absence and 2) presence of product re-adsorption. In both cases, we determined the turnover frequencies, the apparent activation energies, the steady-state coverages, the degree of rate control, and the reaction orders. Our results show that in both cases, the alloys have higher catalytic performance than the pure metals. We also found that as the temperature increases, ammonia decomposition switches from being limited by N-N (and N-NH) bond formation to N-H bond dissociation. This change of mechanism is predicted to occur at lower temperatures on the alloy surfaces. In the case of hydrogen re-absorption, the surface H* adatom retards the last N-H bond-breaking step, resulting in the high coverage of NH* species on the surfaces, making N-NH coupling an alternative pathway for N2 formation. Furthermore, our microkinetic results show that alloying Ni with Co reduces the effect of hydrogen inhibition at high hydrogen partial pressures. In summary, this dissertation provides information for the design of efficient catalysts toward methane conversion and ammonia decomposition.
Download or read book Methane Conversion by Oxidative Processes written by Eduardo E. Wolf and published by Springer. This book was released on 1992 with total page 566 pages. Available in PDF, EPUB and Kindle. Book excerpt: A reasonable case could be made that the scientific interest in catalytic oxidation was the basis for the recognition of the phenomenon of catalysis. Davy, in his attempt in 1817 to understand the science associated with the safety lamp he had invented a few years earlier, undertook a series of studies that led him to make the observation that a jet of gas, primarily methane, would cause a platinum wire to continue to glow even though the flame was extinguished and there was no visible flame. Dobereiner reported in 1823 the results of a similar investigation and observed that spongy platina would cause the ignition of a stream of hydrogen in air. Based on this observation Dobereiner invented the first lighter. His lighter employed hydrogen (generated from zinc and sulfuric acid) which passed over finely divided platinum and which ignited the gas. Thousands of these lighters were used over a number of years. Dobereiner refused to file a patent for his lighter, commenting that "I love science more than money." Davy thought the action of platinum was the result of heat while Dobereiner believed the ~ffect ~as a manifestation of electricity. Faraday became interested in the subject and published a paper on it in 1834; he concluded that the cause for this reaction was similar to other reactions.
Download or read book Bioorganometallic Chemistry written by Wolfgang Weigand and published by Walter de Gruyter GmbH & Co KG. This book was released on 2020-06-08 with total page 443 pages. Available in PDF, EPUB and Kindle. Book excerpt: Bioorganometallic Chemistry is an excellent introduction to this transdisciplinary field which is straddled with biochemistry, medicine and organometallic chemistry. The book is a comprehensive review on the latest advances of this rapidly growing area, as well as historical background and future trends, revealing a tremendous potential of bioorganometallic compounds as novel drug candidates and diagnostic tools.
Download or read book Spectroscopic Properties of Inorganic and Organometallic Compounds written by Jack Yarwood and published by Royal Society of Chemistry. This book was released on 2009-04-30 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: Spectroscopic Properties of Inorganic and Organometallic Compounds: Techniques, Materials and Applications provides a unique source of information in an important area of chemistry.
Download or read book Characterization of Heterogeneous Catalysts written by Francis Delannay and published by Marcel Dekker. This book was released on 1984 with total page 432 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Liquid Phase Oxidation via Heterogeneous Catalysis written by Mario G. Clerici and published by John Wiley & Sons. This book was released on 2013-04-26 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: Sets the stage for environmentally friendly industrial organic syntheses From basic principles to new and emerging industrial applications, this book offers comprehensive coverage of heterogeneous liquid-phase selective oxidation catalysis. It fully examines the synthesis, characterization, and application of catalytic materials for environmentally friendly organic syntheses. Readers will find coverage of all the important classes of catalysts, with an emphasis on their stability and reusability. Liquid Phase Oxidation via Heterogeneous Catalysis features contributions from an international team of leading chemists representing both industry and academia. The book begins with a chapter on environmentally benign oxidants and then covers: Selective oxidations catalyzed by TS-1 and other metal-substituted zeolites Selective catalytic oxidation over ordered nanoporous metallo-aluminophosphates Selective oxidations catalyzed by mesoporous metal-silicates Liquid phase oxidation of organic compounds by supported metal-based catalysts Selective liquid phase oxidations in the presence of supported polyoxometalates Selective oxidations catalyzed by supported metal complexes Liquid phase oxidation of organic compounds by metal-organic frameworks Heterogeneous photocatalysis for selective oxidations with molecular oxygen All the chapters dedicated to specific types of catalysts follow a similar organization and structure, making it easy to compare the advantages and disadvantages of different catalysts. The final chapter examines the latest industrial applications, such as the production of catechol and hydroquinone, cyclohexanone oxime, and propylene oxide. With its unique focus on liquid phase heterogeneous oxidation catalysis, this book enables researchers in organic synthesis and oxidation catalysis to explore and develop promising new catalytic materials and synthetic routes for a broad range of industrial applications.
Download or read book Methane Conversion written by D.M. Bibby and published by Elsevier. This book was released on 1988-03-01 with total page 759 pages. Available in PDF, EPUB and Kindle. Book excerpt: This proceedings volume comprises the invited plenary lectures, contributed and poster papers presented at a symposium organised to mark the successful inauguration of the world's first commercial plant for production of gasoline from natural gas, based on the Mobil methanol-to-gasoline process. The objectives of the Symposium were to present both fundamental research and engineering aspects of the development and commercialization of gas-to-gasoline processes. These include steam reforming, methanol synthesis and methanol-to-gasoline. Possible alternative processes e.g. MOGD, Fischer-Tropsch synthesis of hydrocarbons, and the direct conversion of methane to higher hydrocarbons were also considered.The papers in this volume provide a valuable and extremely wide-ranging overview of current research into the various options for natural gas conversion, giving a detailed description of the gas-to-gasoline process and plant. Together, they represent a unique combination of fundamental surface chemistry catalyst characterization, reaction chemistry and engineering scale-up and commercialization.
Download or read book Selective Low Temperature Oxidation of Methane with Hydrogen Peroxide by Quasi heterogeneous Catalysis written by Rebecca McVicker and published by . This book was released on 2014 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Kinetics of Heterogeneous Catalytic Reactions written by Michel Boudart and published by Princeton University Press. This book was released on 2014-07-14 with total page 241 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a critical account of the principles of the kinetics of heterogeneous catalytic reactions in the light of recent developments in surface science and catalysis science. Originally published in 1984. The Princeton Legacy Library uses the latest print-on-demand technology to again make available previously out-of-print books from the distinguished backlist of Princeton University Press. These editions preserve the original texts of these important books while presenting them in durable paperback and hardcover editions. The goal of the Princeton Legacy Library is to vastly increase access to the rich scholarly heritage found in the thousands of books published by Princeton University Press since its founding in 1905.
Download or read book Mechanistic Insights Into Heterogeneously Catalyzed Methane Reactions written by Adrianna Brush and published by . This book was released on 2017 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: Catalysts play an exceptionally important role in our society. Most synthetic materials rely on a catalyst at some point during their production, and the efficiency improvements due to catalysts are key to achieving the goal of sustainable human existence. Methane reactions have become important due to methane’s increasing source for energy and as a chemical feedstock. Understanding the mechanisms involved in catalyzed methane reactions will help direct future catalyst research. In this dissertation, we investigate mechanistic aspects of methane reactions over heterogeneous catalysts. Using model studies, we explore the surface structures and mechanism of O-H bond dissociation of methanol, a methane derivative, coadsorbed with hydrogen on Au(111). Using a classical catalyst reactor, methane reforming reactions and methane dissociation over molybdenum carbide based catalysts were investigated. We determined that Ni/Mo2C will simultaneously catalyze the Dry Methane Reforming and Steam Methane Reforming reactions, with the resulting syn-gas ratio (H2:CO) capable of being “tuned” from 0.9 to 3.0 by adjusting the ratio of H2O:CO2 in the reactant oxidant mixture. With an interest in developing transient techniques, we developed a novel apparatus capable of utilizing isotopically labeled gases more efficiently than current designs for Steady State Isotopic Transient Kinetic Analysis (SSITKA) experiments. This more efficient design allows more experiments to be performed. Using this apparatus, we investigated the methane dissociation mechanism over commercial Mo2C. We found that carbon exchange did not occur between the methane and the Mo2C carbide carbon, in contradiction to previous studies’ findings. Further, the dissociation of methane over Mo2C was determined to involve a single C-H bond dissociation. This dissertation provides insights into the mechanisms behind heterogeneously catalyzed methane reactions, particularly methane reforming reactions over Mo2C based catalysts. In addition, valuable isotopic experimental techniques, such as SSITKA, can benefit from the efficiency improvements offered by the Pulse Injection Apparatus, facilitating more robust investigations into catalytic mechanisms and kinetics
