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This new edition describes the state of the art regarding molecular catalysts such as MN4 metal complexes, like porphyrins and phthalocyanines. This volume focuses on the particular case of the electrocatalysis of the reduction of O2 for practical applications in fuel cells and air batteries. Indeed, active and stable materials have been developed in the last 5 years where MN4 catalytic systems can be obtained by the pyrolysis of starting materials that do not necessarily involve MN4 complexes. These latter systems constitute a new class of stable and highly active non-precious metal catalysts for ORR that can replace expensive Platinum containing electrodes. The book also offers future projections and points out new fields of research and development of these non-precious metal catalysts.
This manageably sized dictionary covers theory, experiment,
industrial practice and applications for nanotechnology, colloid,
and interface science, as well as much of what is now termed
materials science. The comprehensive information is presented in
several sections and formats: dictionary of terms, classification
tables on colloid and nanomaterial types, and sub-term glossaries
for specific phenomena, properties and methods. It offers both
newly-coined as well as older terms whose meanings have changed,
providing acronyms, synonyms, famous names, selected abbreviations,
and cross-references. It also contains a historical overview, units
and symbols, and a separate literature section for further reading
and following-up on specific topics.
Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to large biological molecules and materials. With its comprehensive coverage of important research fields in molecular and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists interested in applied theoretical and computational chemistry. The 28 chapters, written by an international group of experienced theoretically oriented chemists, are grouped into four parts: Theory and Concepts; Applications in Homogeneous Catalysis; Applications in Pharmaceutical and Biological Chemistry; and Applications in Main Group, Organic and Organometallic Chemistry. The various chapters include concept papers, tutorials, and research reports.
This outstanding thesis describes a detailed investigation into the use of low-oxidation-state group 14 complexes in catalysis, developed at the cutting edge of inorganic and organometallic chemistry. It includes the preparation of a number of landmark compounds, some of which challenge our current understanding of metal-metal bonding and low-oxidation-state main group chemistry. Among the many highlights of this thesis, the standout result is the development of the first well-defined, low- oxidation-state main group hydride systems as highly efficient catalysts in the hydroboration of carbonyl substrates, including carbon dioxide, which are as efficient as those observed in more traditional, transition-metal catalyses. These results essentially define a new subdiscipline of chemistry.
This book presents the basics and characterization of defects at oxide surfaces. It provides a state-of-the-art review of the field, containing information to the various types of surface defects, describes analytical methods to study defects, their chemical activity and the catalytic reactivity of oxides. Numerical simulations of defective structures complete the picture developed. Defects on planar surfaces form the focus of much of the book, although the investigation of powder samples also form an important part. The experimental study of planar surfaces opens the possibility of applying the large armoury of techniques that have been developed over the last half-century to study surfaces in ultra-high vacuum. This enables the acquisition of atomic level data under well-controlled conditions, providing a stringent test of theoretical methods. The latter can then be more reliably applied to systems such as nanoparticles for which accurate methods of characterization of structure and electronic properties have yet to be developed. The book gives guidance to tailor oxide surfaces by controlling the nature and concentration of defects. The importance of defects in the physics and chemistry of metal oxide surfaces is presented in this book together with the prominent role of oxides in common life. The book contains contributions from leaders in the field. It serves as a reference for experts and beginners in the field.
This first book to focus on the topic serves as a basis for
defining a roadmap for the role of catalysis in energy production.
As such, this ready reference for researchers and engineers covers
all the hot topics from a broad perspective -- fuel cells, hydrogen
production and storage, methane storage and industrial catalysis.
The newest volume in the authoritative Inorganic Syntheses book series provides users of inorganic substances with detailed and foolproof procedures for the preparation of important and timely inorganic and organometallic compounds that can be used in reactions to develop new materials, drug targets, and bio-inspired chemical entities.
This thesis focuses on the theoretical description of electro-osmosis of polymer solutions. In particular, it emphasizes the importance of considering non-uniform profiles of the solution viscosity and polymer concentration near a solid surface. The thesis begins with an introduction to fundamental theories and experimental observations for beginners in this field, concerning electrolyte solutions, electric double layers, and electrokinetics. In Chapter 2, the author discusses the linear response of electro-osmotic flow with respect to applied electric fields in aqueous polyelectrolyte solutions, and predicts a possibility of flow reversal caused by oppositely charged polyelectrolytes adsorbed on a charged surface. In Chapter 3, the author extends the discussion to non-linear electro-osmotic flow driven by applied electric fields in neutral polymer solutions. The dynamics of polymers are modeled and simulated using Brownian dynamics and kinetic theory. Finally, the thesis is summarized in Chapter 4. The introduction provides a comprehensive review of electrokinetics for graduate students and researchers interested in soft matter physics. An additional attraction is that readers can effectively learn various theoretical approaches to electro-osmosis.
Heavy atoms and their compounds are important in many areas of modern technology. Their versatility in the reactions they undergo is the reason that they can be found in most homogeneous and heterogeneous catalysts. Their magnetism is the decisive property that qualifies them as materials for modern storage devices.
The phenomena observed in compounds of heavy atoms such as phosphorescence, magnetism or the tendency for high valency in chemical reactions can to a large extent be traced back to relativistic effects in their electronic structure. Thus, in many respects relativistic effects dominate the physics and chemistry of heavy atoms and their compounds.
Chemists are usually aware of these phenomena. However, the theory behind them is not part of the standard chemistry curriculum and thus not widely known among experimentalists. Whilst the relativistic quantum theory of electronic structure is well established in physics, applications of the theory to chemical systems and materials have been feasible only in the last decade and their practical applications in connection with chemical experiment is somewhat out of sight of modern theoretical physics.
Relativistic Effects in Heavy Element Chemistry and Physics intends to bridge the gap between chemistry and physics on the one hand and theory and experiment on the other.
Topics covered include:
- A broad range from quantum electrodynamics to the phenomenology of the compounds of heavy and superheavy elements;
- A state-of-the-art survey of the most important theoretical developments and applications in the field of relativistic effects in heavy-element chemistry and physics in the last decade;
- Special emphasis on the work of researchers in Europe and Germany in the framework of research programmes of the European Science Foundation and the German Science Foundation.
This two-volume book provides an overview of physical techniques
used to characterize the structure of solid materials, on the one
Volume II/26 supplements the previous compilations II/l, II/9 and II/17 of the magnetic properties of free radicals. Due to the still rapid growth of the field and the inclusion of new subjects the volume is divided into subvolumes which will appear in fast succession. Together with the earlier publications volume II/26 offers an up-to-date and comprehensive survey and collection of structures and data on the important chemical intermediates.
This book provides the first strictly systematic description of zeolite-type crystal structures. It is designed as a reference work for zeolite chemists and materials scientists, but it also serves as a tool to interpret structural similarities and to derive new structures from known topologies. It contains selected and easily retrievable data from the fields of physics and chemistry collected by acknowledged international scientists.
Volume II/28 is a supplemented and revised edition of the preceding volumes II/7, II/15, II/21, II/23 and II/25, containing up to date information on the geometric parameters (internuclear distances, bond angles, dihedral angles of internal rotation etc.) of free inorganic and organic polyatomic molecules. The data has been critically evaluated and compiled.
This is a Standard Reference Book with selected and easily retrievable data from the fields of physics and chemistry collected by international scientists. Volume II/28 is a supplemented and revised edition of the preceding volumes II/7, II/15, II/21, II/23 and II/25, containing up to date information on the geometric parameters (internuclear distances, bond angles, dihedral angles of internal rotation etc.) of free inorganic and organic polyatomic molecules.
This thesis considers molecular orientation in thin films and introduces an optical model describing this orientation as applied to organic light-emitting diodes (OLEDs). It also describes the electronic structure of intermolecular charge transfer excitons correlated to molecular orientation in solids. It has long been known that molecular orientation influences the electrical and optical properties of molecular films. One notable example is in liquid crystals where rigid rod or disk shaped molecules are commonly used. Understanding the origin of the molecular orientation and its control by surface treatment and electric field resulted in the development of liquid crystal displays. The same thing has happened in organic electronics, and considerable effort has been devoted to understanding and controlling molecular orientation in solid films to improve charge carrier mobility and light absorption, ultimately to improve the performance of organic solar cells and thin film transistors. In contrast, less attention has been paid to molecular orientation and its influence on the characteristics of OLEDs, probably because of the use of amorphous films rather than micro-crystalline films, and it is only in recent years that some molecular films are known to have preferred orientation. This thesis addresses this topic, focusing on OLEDs, describing the origin and control of the orientation of phosphorescent Ir complexes possessing spherical shape rather than rod or disk shape, the simulation of the optical characteristics of OLEDs influenced by preferred molecular orientation, and finally the orientation of intermolecular charge transfer excitons and its correlation to electronic structures in thin films.
Pathways to Modern Physical Chemistry: An Engineering Approach with Multidisciplinary Applications focuses on recent trends and takes a systematic and practical look at theoretical aspects of materials chemistry. The book describes the characterization and analysis methods for materials and explains physical transport mechanisms in various materials. Not only does this book summarize the classical theories of materials chemistry, but it also exhibits their engineering applications in response to the current key issues. Recent trends in several areas are explored, including polymer science, textile engineering, and chemical engineering science, which have important application to practice.
A readable little book assisting the student in understanding, in a nonmathematical way, the essentials of the different bonds occurring in chemistry. Starting with a short, self-contained,introduction, Chapter 1 presents the essential elements of the variation approach to either total or second-order molecular energies, the system of atomic units (au) necessary to simplify all mathematical expressions, and an introductory description of the electron distribution in molecules. Using mostly 2x2 Huckel secular equations, Chapter 2, by far the largest part of the book because of the many implications of the chemical bond, introduces a model of bonding in homonuclear and heteronuclear diatomics, multiple and delocalized bonds in hydrocarbons, and the stereochemistry of chemical bonds in polyatomic molecules, in a word, a model of the strong first-order interactions originating the chemical bond. In Chapter 3 the Huckel model of the linear polyene chain is used to explain the origin of band structure in the 1-dimensional crystal. Chapter 4 deals with a simple two-state model of weak interactions, introducing the reader to understand second-order electric properties of molecules and VdW bonding between closed shells. Lastly, Chapter 5 studies the structure of H-bonded dimers and the nature of the hydrogen bond, which has a strength intermediate between a VdW bond and a weak chemical bond. Besides a qualitative MO approach based on HOMO-LUMO charge transfer from an electron donor to an electron acceptor molecule, a quantitative electrostatic approach is presented yielding an electrostatic model working even at its simplest pictorial level. A list of alphabetically ordered references, author and subject indices complete the book.
This book uses experimental and computational methods to rationalize and predict for the first time the relative impact sensitivities of a range of energetic materials. Using knowledge of crystal structures, vibrational properties, energy-transfer mechanisms, and experimentally measured sensitivities, it describes a model that leads to excellent correlation with experimental results in all cases. As such, the book paves the way for a new, fully ab initio approach for the design of safer energetic materials based solely on knowledge of their solid-state structures. Energetic materials (explosives, propellants, gas generators, and pyrotechnics) are defined as materials that release heat and/or gaseous products at a high rate upon stimulus by heat, impact, shock, sparks, etc. They have widespread military and civilian uses, including munitions, mining, quarrying, demolition, emergency signaling, automotive safety, and space exploration. One of their most important properties is sensitivity to accidental initiation during manufacture, transport, storage, and operation, which has important implications for their safe use.
Since the first volume of this series was published in 1991 there has been remarkable progress in the investigation of binary alloys. This has necessitated a compilation of the new data in supplement volumes. This volume provides a standard reference book with selected and easily retrievable data from the fields of physics and chemistry. It is for everyone concerned with the technology and application of metals and alloys.
This volume of Modern Aspects of Electrochemistry reviews the latest developments in electrochemical science and technology related to biomedical and pharmaceutical applications. In particular, this book discusses electrochemical applications to medical devices, implants, antimicrobially active materials, and drug delivery systems.
Ultraviolent (UV) radiation represents a comparatively small part of the total electromagnetic spectrum, yet this portion of the spectrum is responsible for an extremely wide range of effects in many different settings. In biological systems, it can produce good and bad outcomes. We use UV radiation to drive chemical reactions that are desired, and we know that it also drives environmental reactions that are harmful to living organisms. We use UV radiation to interrogate molecules and to analyze cells. Some animals view our world in the UV radiation range, while astronomers use UV to study the universe; in both cases, what is observed is very different from that observed using other parts of the electromagnetic spectrum. This volume gives the reader just the very beginning of the broad range of properties, applications, and effects of UV radiation and is intended to stimulate the reader to explore more of this fascinating part of the electromagnetic spectrum.
"Copper-Catalyzed Asymmetric Synthesis "reflects the increasing interest among the chemical synthetic community in the area of asymmetric copper-catalyzed reactions, and introduces readers to the latest, most significant developments in the field.
The contents are organized according to reaction type and cover mechanistic and spectroscopic aspects as well as applications in the synthesis of natural products. A whole chapter is devoted to understanding how primary organometallics interact with copper to provide selective catalysts for allylic substitution and conjugate addition, both of which are treated in separate chapters. Another is devoted to the variety of substrates and experimental protocols, while an entire chapter covers the use on non-carbon nucleophiles. Other chapters deal with less-known reactions, such as carbometallation or the additions to imines and related systems, while the more established reactions cyclopropanation and aziridination as well as the use of copper (II) Lewis acids are warranted their own special chapters. Two further chapters concern the processes involved, as determined by mechanistic studies. Finally, a whole chapter is devoted to the synthetic applications.
This book is essential reading for researchers at academic institutions and professionals at pharmaceutical or agrochemical companies.
This edition is fully revised to reflect the current state off the field.
This 14th volume in the PUILS series presents up-to-date reviews of advances in Ultrafast Intense Laser Science, an interdisciplinary research field spanning atomic and molecular physics, molecular science, and optical science, which has been stimulated by the rapid developments in ultrafast laser technologies. Each chapter begins with an overview of the topics to be discussed, so that researchers unfamiliar to the subfield, as well as graduate students, can grasp the importance and appeal of the respective subject matter; this is followed by reports on cutting-edge discoveries. This volume covers a broad range of topics from this interdisciplinary field, e.g. atoms and molecules interacting in intense laser fields, laser-induced filamentation, high-order harmonics generation, and high-intensity lasers and their applications.
This thesis presents a combination of material synthesis and characterization with process modeling. In it, the CO2 adsorption properties of hydrotalcites are enhanced through the production of novel supported hybrids (carbon nanotubes and graphene oxide) and the promotion with alkali metals. Hydrogen is regarded as a sustainable energy carrier, since the end users produce no carbon emissions. However, given that most of the hydrogen produced worldwide comes from fossil fuels, its potential as a carbon-free alternative depends on the ability to capture the carbon dioxide released during manufacture. Sorption-enhanced hydrogen production, in which CO2 is removed as it is formed, can make a major contribution to achieving this. The challenge is to find solid adsorbents with sufficient CO2 capacity that can work in the right temperature window over repeated adsorption-desorption cycles. The book presents a highly detailed characterization of the materials, together with an accurate measurement of their adsorption properties under dry conditions and in the presence of steam. It demonstrates that even small quantities of graphene oxide provide superior thermal stability to hydrotalcites due to their compatible layered structure, making them well suited as volume-efficient adsorbents for CO2. Lastly, it identifies suitable catalysts for the overall sorption-enhanced water gas shift process.
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