Katalyse

This textbook is designed for students and researchers who are interested in materials and catalysts informatics with little to no prior experience in data science or programming languages. Starting with a comprehensive overview of the concept and historical context of materials and catalysts informatics, it serves as a guide for establishing a robust materials informatics environment. This essential resource is designed to teach vital skills and techniques required for conducting informatics-driven research, including the intersection of hardware, software, programming, machine learning within the field of data science and informatics. Readers will explore fundamental programming techniques, with a specific focus on Python, a versatile and widely-used language in the field. The textbook explores various machine learning techniques, equipping learners with the knowledge to harness the power of data science effectively. The textbook provides Python code examples, demonstrating materials informatics applications, and offers a deeper understanding through real-world case studies using materials and catalysts data. This practical exposure ensures readers are fully prepared to embark on their informatics-driven research endeavors upon completing the textbook. Instructors will also find immense value in this resource, as it consolidates the skills and information required for materials informatics into one comprehensive repository. This streamlines the course development process, significantly reducing the time spent on creating course material. Instructors can leverage this solid foundation to craft engaging and informative lecture content, making the teaching process more efficient and effective.

This brief is a concise guide that explores the theory and practical aspects of improving enantioselectivity in enzymatic kinetic resolution, with a specific focus on the role of hydrolases in this process. Enzymatic kinetic resolution is a valuable technique for obtaining enantiopure compounds, and hydrolases are highlighted as a crucial class of enzymes widely used in industries for chiral synthesis involving kinetic resolution. The book emphasizes the importance of tuning and optimizing the enzymatic kinetic resolution process to achieve the highest possible enantiomeric excess in the final product or starting material while maintaining the desired yield. Through illustrative examples, the text aims to make the concept accessible and appealing to graduate students, researchers, and young organic chemists seeking to incorporate hydrolases in their stereoselective synthesis endeavors.

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 "e;hot topic"e; 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. 

This book presents the current status of CO2 utilization from fundamental studies to industrial tests. With the development of renewable energy, carbon dioxide will become an important feedstock for the synthesis of fuels and chemicals, and CO2 utilization must be the final solution for the carbon dioxide issues. This book discusses the effective techniques for activating inert carbon dioxide and various approaches for CO2 conversion, such as homogeneous catalytic conversion, homogeneous catalytic conversion, heterogeneous catalytic conversion, photocatalytic conversion, electrocatalytic conversion, photo-thermal catalytic conversion, plasma-chemical/plasma-catalytic conversion, and bio-catalytic conversion. It also addresses the electronic and geometric structural effects of the supported catalyst on the activity and selectivity of the conversion of carbon dioxide. The significant effects from single atom catalyst to nanoparticle are also discussed, and process intensification in catalyst preparation and reaction is highlighted. Furthermore, this book contains chapters with theoretical studies, including functional theory, which has played an important role in the catalyst design, the explanation of the reaction mechanism, and in understanding the synergy of reaction and heat and mass transfer. Given its scope, this book appeals to a wider readership, especially for researchers in the field of CO2 utilization.

This book describes a detailed multi-scale approach integrating nano- (active site), meso- (porous catalyst architecture) and macroscale (reactor) efforts, to address the challenges of producing a better epoxidation catalyst. It contains an in-depth study of the design and synthesis of gold nanoparticles and their application as a catalyst for direct gas phase propylene epoxidation. "e;Direct"e; means using only hydrogen and oxygen in one step, which is key for sustainable manufacturing, as opposed to commercialised, more complex production routes requiring multiple steps, or integration with another chemical plant. The insights gained can be used for rational design for stable and selective catalysts for other reactions. It also details the step-by-step process to build an epoxidation reactor system with a focus on safety aspects, which can be used as a guidebook for undergraduate and graduate students in chemical engineering. Beyond heterogeneous catalysis, the new, easily accomplished methodology for synthesising atomically precise nanoparticles is shown to be relevant to electrocatalysis and to healthcare applications, such as anti-microbial surfaces.This book will be of interest to researchers, engineers and experts in the related areas of chemical engineering, chemistry, material science and electrochemistry.

This book introduces the innovatively advanced crystalline metal oxide catalysts that have multi-catalytic functions on the basis of spatially placed elements in crystal structure. With authors who are experts in their fields, the chapters of the book are organized according to catalytic function, on the basis of crystal structure. The book also covers the structure determination of micro-nano-sized metal oxide crystals that are now standard in most catalytic materials and new trends in catalyst development using materials informatics and catalytic informatics. The information contained here will guide researchers who are eager to carry out sustainable catalytic processes and ultimately to achieve a sustainable society in their quest for catalyst development.

This book highlights the promising photocatalytic methods for synthesizing organic chemicals by simultaneously degrading the toxicity of raw substances used for organic synthesis. It presents various semiconducting materials with high catalytic activities in hydrogen evolution reactions (HERs) and hydrogenation reactions, as well as the material characterizations for identifying semiconductor photocatalysts. The focus is on understanding the hydrogen dissociation and activation of substances in the process of hydrogenation and the fabrication of nanostructured catalysts with desired activity and selectivity. Recent works show photocatalytic hydrogenation reactions with in situ generated H+ on catalyst surfaces utilizing initial chemicals such as nitrophenol, nitrobenzene, azobenzene, and benzene for valorization. In addition, the photocatalytic valorization of waste glycerol is also discussed. Besides the hydrogenation reactions, the reduction of oxygen to form H2O2 can be done with aphotocatalytic method in atmospheric conditions. Some related perspectives and outlooks are also discussed for possible future development.

This contributed volume provides a critical review of research in the field of Electrochemical Promotion of Catalysis (EPOC). It presents recent developments during the past decade that have led to a better understanding of the field and towards applications of the EPOC concept. The chapters focus on the implementation of EPOC for developing sinter-resistant catalysts, catalysts for hydrogen production, ammonia production and carbon dioxide valorization. The book also highlights the developments towards electropromoted dispersed catalysts and for self-sustained electrochemical promotion which are currently expanding. This authoritative analysis of EPOC is useful for various scientific communities working at the interface of heterogeneous catalysis, solid state electrochemistry and materials science. It is of particular interest to groups whose research focuses on developments towards a better and more sustainable future.

This book introduces readers to the preparation of two-dimensional metal sulfide/oxide for CO2 photoreduction. Based on two-dimensional metal sulfide/oxide materials, this book establishes the structure-to-property relationships of photocatalyst for CO2 photoreduction, and reveals the intrinsic mechanism of the CO2 photoreduction by virtue of the in situ characterization techniques and the density functional theory calculations. It is anticipated that this book will help to identify empirical guidelines for designing and fabricating high-performance catalysts of solar-driven CO2 reduction.

This book systematically summarizes the advanced development of carbon-based nanomaterials for electrochemical catalysis, and it is comprised of four sections. The first section discusses about the fundamental synthesis, characterization techniques, and catalytic effects on the energy conversion and storage mechanism. The second section elaborately reviews various types of electrocatalytic reactions on carbon-based materials and their performance. The third section focuses on batteries about carbon-based materials with different storage mechanism. And the last one, the following enlightenment in terms of theoretical development and experimental research is provided to the general readers: 1) Precise design and construction of local atomic and electronic structures at the interface of catalysts; 2) Selective activation and directed conversion of carbon-based energy-carrying molecules at the interface; 3) Interaction mechanism and regulation of catalyst solid surface interface properties under environment and external field. This book will be useful for researchers and students who are interested in carbon-based nanomaterials, electrochemical catalysts and energy storage.

This thesis describes the development of iron-catalyzed thienyl C¿H/C¿H coupling. This is applied to the synthesis of highly conjugated and electron-rich thiophene compounds of interest in materials science by utilization of low redox potential of iron in combination with a mild oxalate oxidant.Transition-metal-catalyzed C(sp2)¿H/C(sp2)¿H coupling has attracted much attention as one of the most straightforward methods to construct C(sp2)¿C(sp2) bonds. However, application of this ideal transformation to the synthesis of redox-sensitive pi-materials was hindered by the requirement of a strong oxidant for catalyst turnover. This limitation originates primarily from the large redox potential of conventional transition-metal catalysts such as palladium and rhodium. This thesis shows that the efficiency of C¿H activation was significantly improved by introduction of a new conjugated tridentate phosphine ligand, giving direct access to polymeric thiophene materials from simple thiophene monomers. Considering the importance of environmentally friendly organic synthesis in terms of UN Sustainable Development Goals, the reactions described herein highlight the potential of iron, the most abundant transition-metal on earth, for the direct synthesis of functional small molecules and polymers of importance in energy device applications.

This book covers the remarkable progress in the field of electrospun nanofibrous materials synthesis that has been made in recent years for clean water production. The goal is to offer comprehensive and substantial contents in each chapter, entailing the electrospinning principle, novel materials and methods, properties, characterization, and applications, such as adsorption, catalysis, and membranes. The book is instrumental in terms of showing the scale-up production of desired fibers that ensure the control of the structure¿properties relationship for developing effective water treatment technologies. Every chapter ends with a special section for highlighting research challenges and breakthroughs, so that scientists can explore these opportunities and discover new directions for future developments. Material scientists, nanotechnologists, chemists, engineers, water specialists, and environmentalists will be inspired by the information on electrospun nanofibrous materials tobe found in the book. The wide variety of new ideas and recommended future reading will encourage early-career scientists working in this field to design new experiments and practices. The book is useful for college and university-level students enrolled in project courses in materials science and related fields.

This volume presents recent progress on 3d base metal catalyzed C-C cross coupling reactions. The contributions provide detailed discussions on the use of cheap metal catalysts such as Cr, Mn, Fe, Co, Ni, Cu, and Zn to construct Csp2-Csp2, Csp2-Csp3 and Csp3-Csp3 bonds with a variety of substrates. These non-noble metal catalyst have many advantages such as being inexpensive, having low toxicity and are environmentally benign. Therefore the use of cheap metal catalysts in organic synthesis has gained much attention in efforts to develop more sustainable synthetic green chemistry. Each chapter is written by international experts in the field and is a great resource for students, researchers and chemists working in industry to gain an overview on the latest developments.

Advances in Microwave-assisted Heterogeneous Catalysis begins with the basics of microwave heating and the role of microwaves in heterogeneous catalysis before discussing the mechanisms and specific applications.

This book offers a comprehensive review of the latest developments, challenges and trends in C1-based (one-carbon based) bioproduction, and it presents an authoritative account of one-carbon compounds as promising alternative microbial feedstocks. The book starts with a perspective on the future of C1 compounds as alternative feedstocks for microbial growth, and their vital role in the establishment of a sustainable circular carbon economy, followed by several chapters in which expert contributors discuss about the recent strategies and address key challenges regarding one or more C1 feedstocks. The book covers topics such as acetogenic production from C1 feedstocks, aerobic carboxydotrophic bacteria potential in industrial biotechnology, bioconversion of methane to value-added compounds, combination of electrochemistry and biology to convert C1 compounds, and bioprocesses based on C1-mixotrophy. Particular attention is given to the current metabolic engineering, systems biology, and synthetic biology strategies applied in this field.

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. fdsfds

This book explores the modification of various synthesis processes to enhance the photocatalytic activity in varied applications in the fields of environmental remediation and energy production. It outlines the enhancement of photocatalytic activity via alloys synthesis, thin film coatings, electro-spun nanofibers and 3D printed photocatalysts. The book further states the diverse applications of materials for degrading organic pollutants and airborne pathogens, improving indoor air quality and as a potential antimicrobial agent. The application of photocatalysts in green organic synthesis, biomedical field and in hydrogen evolution are also presented in the book. It covers theoretical studies of photocatalytic material and conversion of CO2 to value added chemical feed stocks. The book is of relevance to researchers in academia and industry alike in the fields of material science, environmental science & technology, photocatalytic applications andin energy generation and conversion.

This book explores the potential of solid oxide electrolysis cells (SOEC) in the field of hydrogen production. It describes this technology in detail, including fundamentals, state-of-the-art the technology, materials development, current limitations, recent trends and industrial applications. It clarifies SOECs role in decarbonizing the energy sector, drawing on contributions from experts in the field.

This book provides an overview of plasticizers, from the latest global research developments to the laws and regulations applied to their use. In addition the book details the author's recently developed methodology for a catalytic hydrogenation of phthalate plasticizers. It presents insights into the development of the catalytic phthalate hydrogenation from the reaction mechanism and catalyst characterization to pilot tests and its industrialization. Given its scope, the book will appeal to a broad readership, particularly professionals at universities and scientific research institutes, as well as practitioners in industry.

This volume brings together internationally leading researchers in the fields of synthesis, materials, and catalysis, particularly involving systems where non-covalent interactions are a crucial factor.

This book introduces readers to the preparation of metal nanocrystals and its applications. In this book, an important point highlighted is how to design noble metal nanocrystals at the atomic scale for energy conversion and storage. It also focuses on the controllable synthesis of water splitting electrode materials including anodic oxygen evolution reaction (OER) and cathode hydrogen evolution reaction (HER) at the atomic level by defect engineering and synergistic effect. In addition, in-situ technologies and theoretical calculations are utilized to reveal the catalytic mechanisms of catalysts under realistic operating condition. The findings presented not only enrich research in the nano-field, but also support the promotion of national and international cooperation.

The book covers advances in conversion of biomass and derivatives into useful chemicals and fuels. It describes our recent researches relating to the hydrogenation of biomass derivatives by diverse hydrogen sources such as water, isopropanol, gaseous hydrogen and NaBH4 as well as their interesting mechanism aspects. A wide range of biomass derivatives and some novel hydrogenation processes are involved in this book. Development strategies and challenges in future research are also discussed. This book will help readers to expand their knowledge of biomass and its derivatives conversion.

This book focuses on the development of novel functionalized organoboron compounds and those synthetic methods. High degrees of chemo-, regio-, and stereoselectivities of the borylation reactions are attained through catalyst design and optimization. Furthermore, the selectivity-determining mechanisms are analyzed with state-of-the-art DFT and other computational methods.In this book, the author synthesizes some multi-substituted alkenyl and allylic boronates via borylation reactions using a copper(I)/diboron catalyst system. Those compounds contain novel densely substituted and distorted structures, which have not been accessed by other methods. The high stereoselectivities are achieved by the optimization of the catalyst, especially the ligand. Some new ligands are also developed in this book. Furthermore, the derivatization of the borylation products is demonstrated to access the sterically demanding complex molecules. Also, the author performs computational analysis toreveal how the catalyst controls the selectivities. The deep insight into the reaction mechanism provides guides for rational catalyst design for not only copper(I) catalysis but also other transition metal catalysis. Thus, the content should be of interest to academic and industrial scientists in a wide range of areas.

This book highlights the state-of-the-art research and discovery in the use of MOFs in catalysis, highlighting the scope to which these novel materials have been incorporated by the community. It provides an exceptional insight into the strategies for the synthesis and functionalization of MOFs, their use as CO2 and chemical warfare agents capture, their role in bio-catalysis and applications in photocatalysis, asymmetric catalysis, nano-catalysis, etc. This book will also emphasize the challenges with previous signs of progress and way for further research, details relating to the current pioneering technology, and future perspectives with a multidisciplinary approach. Furthermore, it presents up-to-date information on the economics, toxicity, and regulations related to these novel materials.

Light alkanes tend to be resistant to many forms of activation. The horizontal approach of the present book covers homogeneous, heterogeneous and biological catalysis, thus allowing readers to gain an awareness of progress and ideas in research areas different from their own. The book contains both general chapters, giving an overview of the subject, and specialised contributions that deal with the details and state of the art. A specialist report is also included which gives a critical insight into current progress and discusses future prospects and major challenges. Audience: Newcomers and senior researchers in the field of alkane activation. The mixed theoretical and practical approach will be of interest to researchers and industrialists alike.

Heterogeneous catalysis provides the backbone of the world's chemical and oil industries. The innate complexity of practical catalytic systems suggests that useful progress should be achievable by investigating key aspects of catalysis by experimental studies on idealised model systems. Thin films and supported clusters are two promising types of model system that can be used for this purpose, since they mimic important aspects of the properties of practical dispersed catalysts. Similarly, appropriate theoretical studies of chemisorption and surface reaction clusters or extended slab systems can provide valuable information on the factors that underlie bonding and catalytic activity. This volume describes such experimental and theoretical approaches to the surface chemistry and catalytic behaviour of metals, metal oxides and metal/metal oxide systems. An introduction to the principles and main themes of heterogeneous catalysis is followed by detailed accounts of the application of modern experimental and theoretical techniques to fundamental problems. The application of advanced experimental methods is complemented by a full description of theoretical procedures, including Hartree-Fock, density functional and similar techniques. The relative merits of the various approaches are considered and directions for future progress are indicated.

This book comprises a detailed overview on the role of photocatalysts for environmental remediation, hydrogen production and carbon dioxide reduction. Effective ways to enhance the photocatalytic activity of the material via doping, hybrid material, laser light and nanocomposites have been discussed in this book. The book also further elaborates the role of metal nanoparticles, rare earth doping, sensitizers, surface oxygen vacancy, interface engineering and band gap engineering for enhancing the photocatalytic activity. An approach to recover the photocatalytic material via immobilization is also presented. This book brings to light much of the recent research in the development of such semiconductor photocatalytic systems. The book will thus be of relevance to researchers in the field of: material science, environmental science & technology, photocatalytic applications, newer methods of energy generation & conversion and industrial applications.