Organometallic Modeling of the Hydrodesulfurization and Hydrodenitrogenation Reactions

Organometallic Modeling of the Hydrodesulfurization and Hydrodenitrogenation Reactions
Author: Robert A. Sánchez-Delgado
Publisher: Springer Science & Business Media
Total Pages: 223
Release: 2006-04-11
Genre: Science
ISBN: 0306476193

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The fields of hydrodesulfurization (HDS) and hydrodenitrogenation (HDN) continue to attract the attention of researchers in the various disciplines connected to these fascinating problems that represent two of the key outstanding chemical challenges for the petroleum refining industry in view of their very strong environmental and commercial implications. One area that has flourished impressively over the last 15 years is the organometallic chemistry of thiophenes and other related sulfur-containing molecules. This has become a powerful method for modeling numerous surface species and reactions implicated in HDS schemes, and nowadays it represents an attractive complement to the standard procedures of surface chemistry and heterogeneous catalysis, for understanding the complex reaction mechanisms involved in this process. Similar developments have begun to appear in connection with HDN mechanisms, although in a much more modest scale and depth. Some years ago when, encouraged by Prof. B. R. James, this book was planned, several excellent reviews and monographs treating different aspects of HDS were already available including some on the subject of organometallic models. However, it seemed appropriate to try to summarize the most striking features of this chemistry in an updated and systematic way, and inasmuch as possible in connection with the common knowledge and beliefs of the mechanisms of heterogeneous HDS catalysis. Hopefully, this attempt to build some conceptual bridges between these two traditionally separated areas of chemistry has met with some success.

Hydrodesulfurization and Hydrodenitrogenation

Hydrodesulfurization and Hydrodenitrogenation
Author: Toshiaki Kabe
Publisher: Wiley-VCH
Total Pages: 0
Release: 2000-04-13
Genre: Science
ISBN: 9783527301164

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The development of efficient catalysts for hydrodesulfurization (HDS) and hydrodenitrogenation (HDN) processes is an essential and urgent research field. During oil refinement the removal of sulfur and nitrogen compounds from petroleum feedstock is crucial, as the emission of sulfur and nitrogen oxides into the atmosphere causes severe environmental problems. In light of the industrial process for hydrocarbons, HDS is indispensable as it eliminates the poisoning of catalysts during hydrotreatment and hydrocracking. In order to develop new catalysts, the mechanism of these reactions as well as the structures and functions of the catalysts need to be elucidated. This book provides an up-to-date and deep insight, which spans kinetic studies, catalytic cycles, structures and properties of catalysts to process engineering. Therefore every chemist and engineer working in this important research field will welcome this valuable source of information.

New Directions in the Modeling of Organometallic Reactions

New Directions in the Modeling of Organometallic Reactions
Author: Agustí Lledós
Publisher: Springer Nature
Total Pages: 276
Release: 2020-11-05
Genre: Science
ISBN: 3030569969

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This book focuses on the computational modeling of organometallic reactivity. In recent years, computational methods, particularly those based on Density Functional Theory (DFT) have been fully incorporated into the toolbox of organometallic chemists’ methods. Nowadays, energy profiles of multistep processes are routinely calculated, and detailed mechanistic pictures of the reactions arise from these calculations. This type of analysis is increasingly performed even by experimentalists themselves. The volume aims to connect established computational organometallics with the more recent theoretical and methodological developments applied to this field. This would allow broadening of the simulation scope toward emergent organometallic areas (as ligand design or photoactivated processes), to narrow the gap between calculations and experiments (microkinetic models) and even to discover new reactions (automated methods). Given the broad interest and extensive application that computational methods have reached within the organometallic community, this new volume will attract the interest of both experimental and computational organometallic chemists.

Computational Modeling of Homogeneous Catalysis

Computational Modeling of Homogeneous Catalysis
Author: Feliu Maseras
Publisher: Springer Science & Business Media
Total Pages: 373
Release: 2006-04-11
Genre: Science
ISBN: 0306477181

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Recent results on a wide array of catalytic processes are collected in this volume. The book illustrates the importance of computational modelling in homogeneous catalysis by providing up-to-date reviews of its application to a variety of reactions of industrial interest.

Catalyst Separation, Recovery and Recycling

Catalyst Separation, Recovery and Recycling
Author: David J. Cole-Hamilton
Publisher: Springer Science & Business Media
Total Pages: 270
Release: 2006-01-13
Genre: Science
ISBN: 9781402040863

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This book looks at new ways of tackling the problem of separating reaction products from homogeneous catalytic solutions. The new processes involve low leaching supported catalysts, soluble supports such as polymers and dendrimers and unusual solvents such as water, fluorinated organics, ionic liquids and supercritical fluids. The advantages of the different possibilities are discussed alongside suggestions for further research that will be required for commercialisation. Unlike other books, in addition to the chemistry involved, the book looks at the process design that would be required to bring the new approaches to fruition. Comparisons are given with existing processes that have already been successfully applied and examples are given where these approaches are not suitable. The book includes: - New processes for the separation of products from solutions containing homogeneous catalysts - Catalysts on insoluble or soluble supports – fixed bed catalysts - continuous flow or ultrafiltration - Biphasic systems: water - organic, fluorous - organic, ionic liquid – organic, supercritical fluids (monophasic or biphasic with water, organic or ionic liquid) - Comparisons with current processes involving atmospheric or low temperature distillation - Consideration of Chemistry and Process Design - Advantages and disadvantages of each process exposed - Consideration of what else is need for commercialisation

Heterocycles from Transition Metal Catalysis

Heterocycles from Transition Metal Catalysis
Author: András Kotschy
Publisher: Springer Science & Business Media
Total Pages: 224
Release: 2005-09-30
Genre: Science
ISBN: 9781402036248

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"Heterocycles from Transition Metal Catalysis: Formation and Functionalization" provides a concise summary of the prominent role of late transition metal (palladium, nickel, copper) catalysed processes in the synthesis and functionalization of heterocyclic systems. It gives an introduction to catalytic transformations, an overview of the most important reaction types, and presents synthetically useful catalytic processes classified by the target system and the type of transformation. The book provides a representative selection of transition metal catalysed reactions transformations that are relevant in heterocyclic chemistry. In this way, the authors present a useful resource for members of the academic community looking for a textbook as well as industrial chemists in search of a reference book. This book will be an invaluable resource for synthetic chemists, medicinal chemists, and those more generally interested in applied catalysis.

Advances in Catalytic Activation of Dioxygen by Metal Complexes

Advances in Catalytic Activation of Dioxygen by Metal Complexes
Author: László I. Simándi
Publisher: Springer Science & Business Media
Total Pages: 349
Release: 2006-04-11
Genre: Science
ISBN: 0306478161

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The subject of dioxygen activation and homogeneous catalytic oxidation by metal complexes has been in the focus of attention over the last 20 years. The widespread interest is illustrated by its recurring presence among the sessions and subject areas of important international conferences on various aspects of bioinorganic and coordination chemistry as well as catalysis. The most prominent examples are ICCC, ICBIC, EUROBIC, ISHC, and of course the ADHOC series of meetings focusing on the subject itself. Similarly, the number of original and review papers devoted to various aspects of dioxygen activation are on the rise. This trend is due obviously to the relevance of catalytic oxidation to biological processes such as dioxygen transport, and the action of oxygenase and oxidase enzymes related to metabolism. The structural and functional modeling of metalloenzymes, particularly of those containing iron and copper, by means of low-molecular complexes of iron, copper, ruthenium, cobalt, manganese, etc., have provided a wealth of indirect information helping to understand how the active centers of metalloenzymes may operate. The knowledge gained from the study of metalloenzyme models is also applicable in the design of transition metal complexes as catalytsts for specific reactions. This approach has come to be known as biomimetic or bioinspired catalysis and continues to be a fruitful and expanding area of research.

Handbook of Chalcogen Chemistry

Handbook of Chalcogen Chemistry
Author: Francesco A. Devillanova
Publisher: Royal Society of Chemistry
Total Pages: 889
Release: 2007
Genre: Science
ISBN: 0854043667

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Provides an overview of the developments on the chemistry of the chalcogen group elements (S, Se and Te). Organised into two parts, this book deals systematically with the chemistry of chalcogens in relation to other group elements in the periodic table, and also includes an overview of metal-chalcogenides and metal-polychalcogenides.

Handbook of Chalcogen Chemistry

Handbook of Chalcogen Chemistry
Author: Francesco Devillanova
Publisher: Royal Society of Chemistry
Total Pages: 499
Release: 2013-07-25
Genre: Science
ISBN: 1849737460

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The Handbook of Chalcogen Chemistry: New Perspectives in Sulfur, Selenium and Tellurium provides an overview of recent developments, particularly from the last decade, on the chemistry of the chalcogen group elements (S, Se and Te). While up to a few decades ago, chalcogen chemistry was mainly centred on sulphur, in recent years the research based on Se and Te has increased dramatically, and has created huge scope for the use of compounds based on this type of chemistry. The Handbook is organised into two parts, the first of which deals systematically with the chemistry of chalcogens in relation to other group elements in the periodic table. It also includes an overview of metal-chalcogenides and metal-polychalcogenides. The second part reflects the interdisciplinary nature of chalcogen chemistry and focuses on biological, materials and supramolecular aspects of the field. This Handbook gives a comprehensive overview on recent developments over the last decade and is ideal for researchers in the field.

Hydrodesulfurization and Hydrodenitrogenation of Model Compounds Using In-situ Hydrogen Over Nano-Dispersed Mo Sulfide Based Catalysts

Hydrodesulfurization and Hydrodenitrogenation of Model Compounds Using In-situ Hydrogen Over Nano-Dispersed Mo Sulfide Based Catalysts
Author: Kun Liu
Publisher:
Total Pages: 298
Release: 2010
Genre:
ISBN:

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Heavy oil derived from oil sands is becoming an important resource of energy and transportation fuels due to the depletion of conventional oil resources. However, bitumen and heavy oils have a low hydrogen/carbon ratio and contain a large percentage of sulfur and nitrogen heterocyclic compounds. At the level of deep desulfurization, aromatic poly-nuclear molecules, especially nitrogen-containing heterocyclic compounds, exhibit strong inhibitive effect on hydrodesulfurization (HDS) due to competitive adsorption on catalytically active sites with sulfur-containing molecules. Therefore, it is necessary to study the HDS of refractory sulfur-containing compounds and also the effect of nitrogen-containing species on the deep HDS for achieving the ultra low sulfur specifications for transportation fuels. Additionally, the cost of H2 increased in recent years and a bitumen emulsion upgrading technique using an alternative in-situ H2 generated via the water gas shift (WGS) reaction during the hydro-treating was developed in our group.