Computational Modeling Of Homogeneous Catalysis

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.

Here, the world's most active and productive computational scientists from academia and industry present established, effective and powerful tools for understanding catalysts. With its broad scope -- nitrogen fixation, polymerization, C-H bond activation, oxidations, biocatalysis and much more -- this book represents an extensive knowledge base for designing efficient catalysts, allowing readers to improve the performance of their own catalysts.

This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis.

The catalytic epoxidation of olefins plays an important role in the industrial production of several commodity compounds, as well as in the synthesis of many intermediates, fine chemicals, and pharmaceuticals. The scale of production ranges from millions of tons per year to a few grams per year. The diversity of catalysts is large and encompasses all the known categories of catalyst type: homogeneous, heterogeneous, and biological. This book summarizes the current status in these fields concentrating on rates, kinetics, and reaction mechanisms, but also covers broad topics including modeling, computational simulation, process concepts, spectroscopy and new catalyst development. The similarities and distinctions between the different reaction systems are compared, and the latest advances are described. * Comprehensive listing of epoxide products * Broad comparison of turnover frequencies of homogeneous, hetergeneous, main-group, biomimetic and biological catalysts * Analysis of the general strengths and weaknesses of varied catalytic systems * Detailed description of the mechanisms of reaction for classical and emerging catalysts

A comprehensive guide that offers a review of the current technologies that tackle CO2 emissions The race to reduce CO2 emissions continues to be an urgent global challenge. Engineering Solutions for CO2 Conversion offers a thorough guide to the most current technologies designed to mitigate CO2 emissions ranging from CO2 capture to CO2 utilization approaches. With contributions from an international panel representing a wide range of expertise, this book contains a multidisciplinary toolkit that covers the myriad aspects of CO2 conversion strategies. Comprehensive in scope, it explores the chemical, physical, engineering and economical facets of CO2 conversion. Engineering Solutions for CO2 Conversion explores a broad range of topics including linking CFD and process simulations, membranes technologies for efficient CO2 capture-conversion, biogas sweetening technologies, plasma-assisted conversion of CO2, and much more. This important resource: Addresses a pressing concern of global environmental damage, caused by the greenhouse gases emissions from fossil fuels Contains a review of the most current developments on the various aspects of CO2 capture and utilization strategies Incldues information on chemical, physical, engineering and economical facets of CO2 capture and utilization Offers in-depth insight into materials design, processing characterization, and computer modeling with respect to CO2 capture and conversion Written for catalytic chemists, electrochemists, process engineers, chemical engineers, chemists in industry, photochemists, environmental chemists, theoretical chemists, environmental officers, Engineering Solutions for CO2 Conversion provides the most current and expert information on the many aspects and challenges of CO2 conversion.

The completely revised third edition of this four-volume classic is fully updated and now includes such topics as as CH-activation and multicomponent reactions. It describes the most important reaction types, new methods and recent developments in catalysis. The internationally renowned editors and a plethora of international authors (including Nobel laureate R. Noyori) guarantee high quality content throughout the book. A "must read" for everyone in academia and industry working in this field.

Auf fortgeschrittenem Niveau und mit didaktischem Anspruch bietet Ihnen dieser Band zahlreiche Fragen mit Antworten und eine breite Palette von Fallstudien aus der Industrie, ergänzt durch weiterführende Literaturhinweise und Referenzen der Originalliteratur. Insbesondere geht es um die modernsten katalytischen Prozesse mit ihren Anwendungen in der Pharmazie und der Feinchemikalien-Industrie, wobei auch kommerzielle Aspekte besprochen werden. Der Autor, ein erfahrener Dozent mit Industriepraxis, legt Chemikern und Chemieingenieuren damit ein praxistaugliches Hilfsmittel vor.

There are two main disciplines in catalysis research -- homogeneous and heterogeneous catalysis. This is due to the fact that the catalyst is either in the same phase (homogeneous catalysis) as the reaction being catalyzed or in a different phase (heterogeneous catalysis). Over the past decade, various approaches have been implemented to combine the advantages of homogeneous catalysis (efficiency, selectivity) with those of heterogeneous catalysis (stability, recovery) by the heterogenization of homogeneous catalysts or by carrying out homogeneous reactions under heterogeneous conditions. This unique handbook fills the gap in the market for an up-to-date work that links both homogeneous catalysis applied to organic reactions and catalytic reactions on surfaces of heterogeneous catalysts. As such, it highlights structural analogies and shows mechanistic parallels between the two, while additionally presenting kinetic analysis methods and models that either work for both homogeneous and heterogeneous catalysis. Chapters cover asymmetric, emulsion, phase-transfer, supported homogeneous, and organocatalysis, as well as in nanoreactors and for specific applications, catalytic reactions in ionic liquids, fluorous and supercritical solvents and in water. Finally, the text includes computational methods for investigating structure-reactivity relations. With its wealth of information, this invaluable reference provides academic and industrial chemists with novel concepts for innovative catalysis research.