The field of computational catalysis has existed in one form or another for at least 30 years. Its ultimate goal - the design of a novel catalyst entirely from the computer. While this goal has not been reached yet, the 21st Century has already seen key advances in capturing the myriad complex phenomena that are critical to catalyst behaviour under reaction conditions. This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis. Each method is supported with applied examples selected by the author, proving to be a more substantial resource than the existing literature. Both existing a possible future high-impact techniques are presented. An essential reference to anyone working in the field, the book's editors share more than two decade's of experience in computational catalysis and have brought together an impressive array of contributors. The book is written to ensure postgraduates and professionals will benefit from this one-stop resource on the cutting-edge of the field.

"Catalysis in Electrochemistry: From Fundamental Aspects to Strategies for Fuel Cell Development" is a modern, comprehensive reference work on catalysis in electrochemistry, including principles, methods, strategies, and applications. It points out differences between catalysis at gas/surfaces and electrochemical interfaces, along with the future possibilities and impact of electrochemical science on energy problems. This book contributes both to fundamental science; experience in the design, preparation, and characterization of electrocatalytic materials; and the industrial application of electrocatalytic materials for electrochemical reactions. This is an essential resource for scientists globally in academia, industry, and government institutions.

Co-edited by world-renowned scientists in the field of catalysis, this book contains the cutting-edge in situ and operando spectroscopy characterization techniques operating under reaction conditions to determine a materials' bulk, surface, and solution complex and their applications in the field of catalysis with emphasis on solid catalysts in powder form since such catalyst are relevant for industrial applications. The handbook covers from widely-used to cutting-edge techniques. The handbook is written for a broad audience of students and professionals who want to pursue the full capabilities available by the current state-of-the-art in characterization to fully understand how their catalysts really operate and guide the rational design of advanced catalysts. Individuals involved in catalysis research will be interested in this handbook because it contains a catalogue of cutting-edge methods employed in characterization of catalysts. These techniques find wide use in applications such as petroleum refining, chemical manufacture, natural gas conversion, pollution control, transportation, power generation, pharmaceuticals and food processing.

With a foreword from leading organic chemist Professor Paul Wender, this book collects the major developments reported in the past thirty years in the field of enantioselective reactions promoted by chiral cobalt catalysts, illustrating the power of these green catalysts to provide all types of organic reactions from the basic to completely novel methodologies. The search for new methodologies to prepare optically pure products is one of the most active areas of research in organic synthesis. Of the methods available for preparing chiral compounds, catalytic asymmetric synthesis has attracted the most attention. In particular, asymmetric transition-metal catalysis is a powerful tool for performing reactions in a highly enantioselective fashion. Efforts to develop new asymmetric transformations have previously focused on the use of rare metals such as titanium, palladium, iridium and gold. However, the ever-growing need for environmentally friendly catalytic processes has prompted chemists to focus on the more abundant and less toxic first-row transition metals, such as cobalt, to develop new catalytic systems. The ability of cobalt catalysts to adopt unexpected reaction pathways has led to an impressive number of enantioselective cobalt-promoted transformations being developed over the past three decades. These have included the synthesis of many different types of products, often under relatively mild conditions and with remarkable enantioselectivities. This book is a useful reference resource for chemists, both academic and industrial, working in organic synthesis and interested in greener or more economical catalytic alternatives.

Discover the latest research in photocatalysis combined with foundational topics in basic physical and chemical photocatalytic processes In Heterogeneous Photocatalysis: From Fundamentals to Applications in Energy Conversion and Depollution, distinguished researcher and editor Jennifer Strunk delivers a rigorous discussion of the two main topics in her field--energy conversion and depollution reactions. The book covers topics like water splitting, CO2 reduction, NOx abatement and harmful organics degradation. In addition to the latest research on these topics, the reference provides readers with fundamental information about elementary physical and chemical processes in photocatalysis that are extremely practical in this interdisciplinary field. It offers an excellent overview of modern heterogeneous photocatalysis and combines concepts from different viewpoints to allow researchers with backgrounds as varied as electrochemistry, material science, and semiconductor physics to begin developing solutions with photocatalysis. In addition to subjects like metal-free photocatalysts and photocarrier loss pathways in metal oxide absorber materials for photocatalysis explored with time-resolved spectroscopy, readers will also benefit from the inclusion of: Thorough introductions to kinetic and thermodynamic considerations for photocatalyst design and the logic, concepts, and methods of the design of reliable studies on photocatalysis Detailed explorations of in-situ spectroscopy for mechanistic studies in semiconductor photocatalysis and the principles and limitations of photoelectrochemical fuel generation Discussions of photocatalysis, including the heterogeneous catalysis perspective and insights into photocatalysis from computational chemistry Treatments of selected aspects of photoreactor engineering and defects in photocatalysis Perfect for photochemists, physical and catalytic chemists, electrochemists, and materials scientists, Heterogeneous Photocatalysis will also earn a place in the libraries of surface physicists and environmental chemists seeking up-to-date information about energy conversion and depollution reactions.

Metal-free carbons have recently shown great efficiency in several catalytic processes, including oxidative dehydrogenation (ODH) of ethylbenzene and alkenes, hydrogen evolution, liquid Bronsted and Lewis acid catalysis and electrochemical reactions. The catalytic activities of carbon materials are intimately related to their defects, structures, and surface chemistry. In particular, nitrogen functionalized carbons present different surface functional groups, and they can be used as multifunctional catalysts, either through their electronic or nucleophilic properties, or their ability to form additional H bonds with substrates. This book provides an overview of the preparation, characterization and application of metal-free functionalized carbons, including carbon nanotubes, graphene, carbon nitride and covalent organic frameworks (COFs). It is ideal for researchers and industrialists working in catalysis, gas sensing and carbon dioxide storage.

Covering the breadth of zeolite chemistry and catalysis, this book provides the reader with a complete introduction to field, covering synthesis, structure, characterisation and applications. Beginning with the history of natural and synthetic zeolites, the reader will learn how zeolite structures are formed, synthetic routes, and experimental and theoretical structure determination techniques. Their industrial applications are covered in-depth, from their use in the petrochemical industry, through to fine chemicals and more specialised clinical applications. Novel zeolite materials are covered, including hierarchical zeolites and two-dimensional zeolites, showcasing modern developments in the field. This book is ideal for newcomers who need to get up to speed with zeolite chemistry, and also experienced researchers who will find this a modern, up-to-date guide.

Fast pyrolysis and related catalytic pyrolysis are of increasing interest as pathways to advanced biofuels that closely mimic traditional petroleum products. Research has moved from empirical investigations to more fundamental studies of pyrolysis mechanisms. Theories on the chemical and physical pathways from plant polymers to pyrolysis products have proliferated as a result. This book brings together the latest developments in pyrolysis science and technology. It examines, reviews and challenges the unresolved and sometimes controversial questions about pyrolysis, helping advance the understanding of this important technology and stimulating discussion on the various competing theories of thermal deconstruction of plant polymers. Beginning with an introduction to the biomass-to-biofuels process via fast pyrolysis and catalytic pyrolysis, chapters address prominent questions such as whether free radicals or concerted reactions dominate deconstruction reactions. Finally, the book concludes with an economic analysis of fast pyrolysis versus catalytic pyrolysis. This book will be of interest to advanced students and researchers interested in the science behind renewable fuel technology, and particularly the thermochemical processing of biomass.

From environmental remediation to alternative fuels, this book explores the numerous important applications of photocatalysis. The book covers topics such as the photocatalytic processes in the treatment of water and air; the fundamentals of solar photocatalysis; the challenges involved in developing self-cleaning photocatalytic materials; photocatalytic hydrogen generation; photocatalysts in the synthesis of chemicals; and photocatalysis in food packaging and biomedical and medical applications. The book also critically discusses concepts for the future of photocatalysis, providing a fascinating insight for researchers. Together with Photocatalysis: Fundamentals and Perspectives, these volumes provide a complete overview to photocatalysis.

Due to the lower costs of nickel catalysts and the high abundance of nickel complexes, enantioselective nickel-mediated transformations have received a continuous and growing attention in recent years. This book demonstrates the diversity of chemistry catalysed by chiral nickel catalysts. Discussing several different enantioselective transformations, this book presents the impressive range of uses that have been found for novel and already known nickel chiral catalysts, from basic organic transformations to completely novel methodologies including fascinating one-pot domino and multicomponent reactions. This much-needed book is ideal for researchers and industrialists in organic chemistry, synthesis and medicinal chemistry.

White biotechnology is the use of enzymes and microorganisms in industrial production through applied biocatalysis. This allows for milder reaction conditions (pH and temperature) and the use of more environmentally-compatible catalysts and solvents. This, in turn, leads to processes which are shorter, generate less waste, making them both environmentally and economically more attractive than conventional routes. This book describes the use of white biotechnology within the sustainable chemistry concept, covering waste minimization; the use of alternative solvents (supercritical fluids, pressurized gases, ionic liquids and micellar systems) and energies (microwaves and ultrasound); sustainable approaches for the production of fine and bulk chemicals (aromas, polymers, pharmaceuticals and enzymes); the use of renewable resources and agro-industrial residues; and biocatalysts recycling. Covering industrial processes and new technologies, this book combines expertise from academia and industry. It is a valuable resource for researchers and industrialists working in biotechnology, green chemistry and sustainability.

Asymmetric C-H direct functionalization reactions are one of the most active and fascinating areas of research in organic chemistry due to their significance in the construction of molecular complexity without pre-activation, and the step economy and atom economy features in potential synthetic application. Distinguishing the reactivity among numerous C-H bonds in one single molecule represents one of the most challenging issues in organic synthesis and requires precise reaction design. As such, this field is now receiving increasing attention from researchers. This book provides the first comprehensive review of this field, summarizing the origin, mechanism, scope and applications of the asymmetric C-H bond functionalization reaction. It covers organocatalytic reactions and transition-metal-catalyzed reactions, as well as asymmetric C-H functionalization reactions not described in other books. Written by a leading expert in this field, the book is ideal for postgraduates and researchers working in organic synthesis, catalysis, and organometallic chemistry.

In recent years, semiconductor-based heterogeneous photocatalysis has received great attention as a promising "green" approach enabling the sustainable development of environment and energy, such as the removal of organic dye pollutants from wastewater and selective organic transformations under ambient conditions. Chapter one of this book summarises recent advances on the characterisation and photocatalytic properties of well-defined ceria (CeO2) nanocrystals, including one-dimensional nanorods and three-dimensional nanocubes that are hydrothermally synthesised. Chapter two summarises recent advances on the characterisation and photocatalytic properties of well-defined perovskite potassium niobate (KNbO3) with different morphologies, and with emphasis on the effect of crystal structure on photoreactivity. The final chapter summarises fundamental principles of the design of solar-light-driven semiconductor-based photocatalytic systems for water splitting and H2 evolution from water and aqueous solutions of various electron-donating sacrificial substrates, the state-of-the-art in the development of such systems, perspectives and challenges in the field of the green and sustainable photocatalytic hydrogen production.

Catalysis is a chemical or biological process whereby the presence of an external compound, a catalyst, serves as an agent to cause a chemical reaction to occur or to improve reaction performance without altering the external compound. Catalysis is a very important process from an industrial point of view since the production of most industrially important chemicals involve catalysis. Research into catalysis is a major field in applied science, and involves many fields of chemistry and physics. The new book brings together leading research in this vibrant field.

This book describes the development of two kinds of continuous-flow transformation using heterogeneous catalysts, and explains how they can be applied in the multistep synthesis of active pharmaceutical ingredients. It demonstrates and proves that fine chemicals can be synthesized under continuous-flow conditions using heterogeneous catalysis alone. Importantly, the book also proposes a general concept and strategy for achieving multistep flow synthesis and developing heterogeneous catalysts, and shows that commercially available anion exchange resin can be used as a water-tolerant strong base catalyst for various types of continuous-flow aldol-type reaction. Reviewing the state of the art in heterogeneous catalysis in flow chemistry - a "hot topic" and rapidly developing area of organic synthesis - the book will provide readers with a deeper understanding of fine chemical flow synthesis and its future prospects.

Over the last 10 years, the field of plasmonic research has emerged as an extremely promising technology with several main fields of application: information technologies, energy, high-density data storage, photovoltaics, chemistry, biology, medicine and security. The main focus up to a few years ago was on the ability of plasmonic nanostructures to generate localized regions of highly concentrated electromagnetic fields, however more recently it has also been realized that the electron part of plasmonic excitations can also be exploited in the physical and chemical sciences. Fascinating proof-of-concept applications have over the last three years been demonstrated in areas such as surface-enhanced catalysis (water splitting), photodetectors without bandgaps (Schottky junctions), and nanoscale control over chemical reactions. These applications as well as the most recent breakthroughs and key challenges in this multidisciplinary and dynamic field are the focus of this Faraday Discussion, offering the perspectives of physicists, chemists and ab-initio theoreticians. In this volume the topics covered include: -Dynamics of hot electron generation in metallic nanostructures -Theory of hot electrons -New materials for hot electron generation -Applications in catalysis, photochemistry, and photodetection

Catalysis is a core area of contemporary science posing major fundamental and conceptual challenges, while being at the heart of the chemical industry. At this discussion, we bring the catalysis community together to explore the modern methods used to design new catalysts and how these approaches can bridge across the disciplines of physical sciences and chemical engineering.

Combining the basic concepts of photocatalysis with the synthesis of new catalysts, reactor and reaction engineering, and exploring the numerous important applications of photocatalysis, these books provide a comprehensive resource on the topic. Photocatalysis: Fundamentals and Perspectives introduces the fundamental aspects of photocatalysis before exploring the theory and experimental studies of charge carrier dynamics. Photocatalysis: Applications discusses photocatalytic processes applied to a wide range of areas, from the treatment of water and air; to photocatalysis in food packaging and biomedical and medical applications. Together these books provide a complete overview to photocatalysis. Researchers new to this field can learn the first principles, whilst experienced researchers can gain further information about applications of photocatalysis beyond their area of expertise.

The oxidation of primary and secondary alcohols to the corresponding carbonyl compounds is of fundamental importance in organic synthesis, due to the wide use of these products as precursors and intermediates for many drugs, vitamins and fragrances. However, traditional oxidants are often toxic and release considerable amounts of by-products. As an alternative, oxygen is among the cheaper and less polluting stoichiometric oxidants, and the implementation of a transition metal-based catalyst in combination with oxygen represents an emerging alternative to the traditional procedures. This book aims to give an overview of the aerobic oxidation of alcohols catalyzed by transition metals, and covers the most important advances in the last fifteen years. Following an introductory chapter on homogeneous-, heterogeneous- and nano-catalysis, use of copper, ruthenium, palladium, gold, vanadium and iron are discussed in turn. The book concludes with a useful overview that includes representative experimental procedures. This book will provide a valuable reference to organic chemists and green chemists in academia and industry.

For more than a century, bioactive heterocycles have formed one of the largest areas of research in organic chemistry. They are important from a biological and industrial point of view as well as to the understanding of life processes and efforts to improve the quality of life. Heterogeneous Catalysis: A Versatile Tool for the Synthesis of Bioactive Heterocycles highlights the recent methodologies used in the synthesis of such bioactive systems and focuses on the role of heterogeneous catalysis in the design and synthesis of various biologically active heterocyclic compounds of pharmacological interest. Topics include: Synthetic protocols for the construction of heterocyclic systems employing silica-bound catalysts Recent advances in heterogeneous copper-catalyzed reactions for the synthesis of bioactive heterocycles Features of silica-based heterogeneous catalysts, such as abundance, ease of use, and stability Ultrasound as an effective tool for accelerating reactions Organic transformations catalyzed by nano-ZnO as a valuable heterogeneous catalyst Heterogeneous catalysts employed in the synthesis of coumarins Heterocyclizations in the presence of silver salts Home-made organometallic silica sources, known as silatranes Reflecting the focused studies currently conducted in these areas, the book also examines anticancer, antifungal, antibacterial, anti-HIV, anti-inflammatory, antioxidant, and many more biological activities of heterocyclic compounds. It is essential reading for postgraduate and research scholars in the fields of biochemistry, chemical biology, medicinal chemistry and pharmaceutical chemistry.

This book presents the major developments in hydrogen-related catalytic and electrocatalytic reactions over gold-based materials over the last decade, including many of the advances made by academic and industrial researchers. Gold-based catalysts with potentially exciting new applications in hydrogen technology (e.g. purification of hydrogen, anode/cathode electrodes) are being investigated at a much higher rate than even before. A variety of techniques to synthesize, characterize and evaluate these materials is being employed. The book will be of interest to all those working in catalysis/green chemistry, in particular, to advanced level researchers in catalysis using gold-based materials. It is hoped that specialists in one reaction will read with interest the chapters on the neighbouring expertise. The book is also meant for PhD-students and advanced students interested in this area.

This book introduces some methods for the determination of the three-dimensional geometry of molecules in solution and the occurrence of dynamical processes (interaction with the solvent, rearrangements in the molecular geometry, interactions with other molecules) in several ytterbium complexes. An especial attention has been deserved to the study of some important catalysts that were recently developed in the scientific research. The determination of molecular geometry and dynamics in solution, even if it is generally a hard task, is often a crucial step to understand and rationalize the catalytic mechanism, as well to design new catalysts. The proposed methods are applied here to several systems, even chiral, and are founded on a detailed analysis of the paramagnetic and optical properties of the ytterbium ion, and combining several instrumental techniques (mainly Nuclear Magnetic Resonance and Circular Dichroism).

The development of parallel synthesis and high-throughput characterization tools offer scientists a time-efficient and cost-effective solution for accelerating traditional synthesis processes and developing the structure-property relationships of multiple materials under variable conditions. Written by renowned contributors to the field, Combinatorial and High-Throughput Discovery and Optimization of Catalysts and Materials documents the impact of combinatorial methods for inorganic, organic, polymeric, and biological materials applications over the last several years.

This valuable reference describes techniques for the preparation, formulation, fabrication, optimization, performance testing, and evaluation of catalysts, polymeric materials arrays, sensing materials, fuel cell battery and memory materials, semiconductor nanoclusters, dielectrics, OLED arrays, additives, organic coatings, luminescent materials, and phosphors. The book introduces some of the latest features in the development of combinatorial and high throughput workflows, including new library designs, the scale-up of combinatorially discovered materials, and innovative methods of data storage, data mining and informatics. It also points to active research in the development of intelligent software for data mining including multiparameter modeling and visualization.

As combinatorial materials science becomes increasingly applicable to a growing number of materials and problems, Combinatorial and High-Throughput Discovery and Optimization of Catalysts and Materials provides an essential portrait of the success, challenges, and opportunities in this field for the next generation of combinatorial chemists, materialscientists, and industrial chemists and academics.

"Provides the latest research results and suggests new topics for interdisciplinary study of metal ions, catalysis, and biochemical systems. Second Edition highlights potential applications; includes new chapters on zinc and FeS clusters; presents new X-ray analysis of metalloenzymes; and more."

This volume reviews the recent advances in formation of C-F bonds and X-F bonds (X = heteroatom) to produce useful fluorinated molecules for pharmaceuticals, materials and more. Reactions and methods associated with fluorination, including monofluorination, difluorination, trifluorination and other polyfluorination that have emerged within the past few years are systematically discussed. With contributions from front-line researchers in this field from both academia and industry, this book provides a valuable resource for scholars, graduate students as well as professionals.