New Approaches for Describing Non-ideal Adsorption and Reaction at Transition Metal Surfaces
Author: Anshumaan Bajpai
Publisher:
Published: 2017
Total Pages: 194
ISBN-13:
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Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis
Author: F. Ruette
Publisher: Springer Science & Business Media
Published: 2013-03-14
Total Pages: 379
ISBN-13: 9401728259
DOWNLOAD EBOOKThe development of "high-tech" materials in contemporary industries is deeply related to a detailed understanding of specific surface properties of catalysts which make particular reactions possible. But this understanding presupposes that there exists a body of theory capable of explaining situations not easily accessible to experimental methods and of relating experimental findings among themselves and with theoretical constructs. For these reasons, theoretical developments in surface physics and surface chemistry of transition metal compounds have been of paramount importance in promoting progress in catalysis, electronic devices, corrosion, etc. Although a great variety of spectroscopic methods for analyzing solids and surfaces at molecular scale have been introduced in recent years, nevertheless, many questions about the adsorption sites and intermediates, the effect of promoters, the poisoning of active sites, the nature of segregation of impurities, the process of surface reconstruction, the mechanisms of reactions, etc. have remained unanswered simply because of the great complexity of surface phenomena. It is in this sense that quantum mechanical method- combined with experimental data - may shed some light on the microscopic properties of new surface materials.
Theoretical Surface Science
Author: Axel Groß
Publisher: Springer Science & Business Media
Published: 2009-09-16
Total Pages: 348
ISBN-13: 3540689699
DOWNLOAD EBOOKProgress continues in the theoretical treatment of surfaces and processes on surfaces based on first-principles methods, i.e. without invoking any empirical parameters. In this book, the theoretical concepts and computational tools necessary and relevant for a microscopic approach to the theoretical description of surface science is presented, together with a detailed discussion of surface phenomena. This makes the book suitable for both graduate students and for experimentalists seeking an overview of the theoretical concepts in surface science. This second enlarged edition has been carefully revised and updated, a new chapter on surface magnetism is included, and novel developments in theoretical surface science are addressed.
Scientific and Technical Aerospace Reports
Author:
Publisher:
Published: 1995
Total Pages: 704
ISBN-13:
DOWNLOAD EBOOKChemical Bonding at Surfaces and Interfaces
Author: Anders Nilsson
Publisher: Elsevier
Published: 2011-08-11
Total Pages: 533
ISBN-13: 0080551912
DOWNLOAD EBOOKMolecular surface science has made enormous progress in the past 30 years. The development can be characterized by a revolution in fundamental knowledge obtained from simple model systems and by an explosion in the number of experimental techniques. The last 10 years has seen an equally rapid development of quantum mechanical modeling of surface processes using Density Functional Theory (DFT). Chemical Bonding at Surfaces and Interfaces focuses on phenomena and concepts rather than on experimental or theoretical techniques. The aim is to provide the common basis for describing the interaction of atoms and molecules with surfaces and this to be used very broadly in science and technology. The book begins with an overview of structural information on surface adsorbates and discusses the structure of a number of important chemisorption systems. Chapter 2 describes in detail the chemical bond between atoms or molecules and a metal surface in the observed surface structures. A detailed description of experimental information on the dynamics of bond-formation and bond-breaking at surfaces make up Chapter 3. Followed by an in-depth analysis of aspects of heterogeneous catalysis based on the d-band model. In Chapter 5 adsorption and chemistry on the enormously important Si and Ge semiconductor surfaces are covered. In the remaining two Chapters the book moves on from solid-gas interfaces and looks at solid-liquid interface processes. In the final chapter an overview is given of the environmentally important chemical processes occurring on mineral and oxide surfaces in contact with water and electrolytes. Gives examples of how modern theoretical DFT techniques can be used to design heterogeneous catalysts This book suits the rapid introduction of methods and concepts from surface science into a broad range of scientific disciplines where the interaction between a solid and the surrounding gas or liquid phase is an essential component Shows how insight into chemical bonding at surfaces can be applied to a range of scientific problems in heterogeneous catalysis, electrochemistry, environmental science and semiconductor processing Provides both the fundamental perspective and an overview of chemical bonding in terms of structure, electronic structure and dynamics of bond rearrangements at surfaces
Water Quality Engineering
Author: Mark M. Benjamin
Publisher: John Wiley & Sons
Published: 2013-06-13
Total Pages: 906
ISBN-13: 1118632273
DOWNLOAD EBOOKExplains the fundamental theory and mathematics of water and wastewater treatment processes By carefully explaining both the underlying theory and the underlying mathematics, this text enables readers to fully grasp the fundamentals of physical and chemical treatment processes for water and wastewater. Throughout the book, the authors use detailed examples to illustrate real-world challenges and their solutions, including step-by-step mathematical calculations. Each chapter ends with a set of problems that enable readers to put their knowledge into practice by developing and analyzing complex processes for the removal of soluble and particulate materials in order to ensure the safety of our water supplies. Designed to give readers a deep understanding of how water treatment processes actually work, Water Quality Engineering explores: Application of mass balances in continuous flow systems, enabling readers to understand and predict changes in water quality Processes for removing soluble contaminants from water, including treatment of municipal and industrial wastes Processes for removing particulate materials from water Membrane processes to remove both soluble and particulate materials Following the discussion of mass balances in continuous flow systems in the first part of the book, the authors explain and analyze water treatment processes in subsequent chapters by setting forth the relevant mass balance for the process, reactor geometry, and flow pattern under consideration. With its many examples and problem sets, Water Quality Engineering is recommended as a textbook for graduate courses in physical and chemical treatment processes for water and wastewater. By drawing together the most recent research findings and industry practices, this text is also recommended for professional environmental engineers in search of a contemporary perspective on water and wastewater treatment processes.
Heterogeneous Catalysts
Author: Wey Yang Teoh
Publisher: John Wiley & Sons
Published: 2021-02-23
Total Pages: 768
ISBN-13: 352781356X
DOWNLOAD EBOOKPresents state-of-the-art knowledge of heterogeneous catalysts including new applications in energy and environmental fields This book focuses on emerging techniques in heterogeneous catalysis, from new methodology for catalysts design and synthesis, surface studies and operando spectroscopies, ab initio techniques, to critical catalytic systems as relevant to energy and the environment. It provides the vision of addressing the foreseeable knowledge gap unfilled by classical knowledge in the field. Heterogeneous Catalysts: Advanced Design, Characterization and Applications begins with an overview on the evolution in catalysts synthesis and introduces readers to facets engineering on catalysts; electrochemical synthesis of nanostructured catalytic thin films; and bandgap engineering of semiconductor photocatalysts. Next, it examines how we are gaining a more precise understanding of catalytic events and materials under working conditions. It covers bridging pressure gap in surface catalytic studies; tomography in catalysts design; and resolving catalyst performance at nanoscale via fluorescence microscopy. Quantum approaches to predicting molecular reactions on catalytic surfaces follows that, along with chapters on Density Functional Theory in heterogeneous catalysis; first principles simulation of electrified interfaces in electrochemistry; and high-throughput computational design of novel catalytic materials. The book also discusses embracing the energy and environmental challenges of the 21st century through heterogeneous catalysis and much more. Presents recent developments in heterogeneous catalysis with emphasis on new fundamentals and emerging techniques Offers a comprehensive look at the important aspects of heterogeneous catalysis Provides an applications-oriented, bottoms-up approach to a high-interest subject that plays a vital role in industry and is widely applied in areas related to energy and environment Heterogeneous Catalysts: Advanced Design, Characterization and Applications is an important book for catalytic chemists, materials scientists, surface chemists, physical chemists, inorganic chemists, chemical engineers, and other professionals working in the chemical industry.
Principles of Adsorption and Reaction on Solid Surfaces
Author: Richard I. Masel
Publisher: John Wiley & Sons
Published: 1996-03-22
Total Pages: 826
ISBN-13: 9780471303923
DOWNLOAD EBOOKPrinciples of Adsorption and Reaction on Solid Surfaces As with other books in the field, Principles of Adsorption and Reaction on Solid Surfaces describes what occurs when gases come in contact with various solid surfaces. But, unlike all the others, it also explains why. While the theory of surface reactions is still under active development, the approach Dr. Richard Masel takes in this book is to outline general principles derived from thermodynamics and reaction rate theory that can be applied to reactions on surfaces, and to indicate ways in which these principles may be applied. The book also provides a comprehensive treatment of the latest quantitative surface modeling techniques with numerous examples of their use in the fields of chemical engineering, physical chemistry, and materials science. A valuable working resource and an excellent graduate-level text, Principles of Adsorption and Reaction on Solid Surfaces provides readers with: * A detailed look at the latest advances in understanding and quantifying reactions on surfaces * In-depth reviews of all crucial background material * 40 solved examples illustrating how the methods apply to catalysis, physical vapor deposition, chemical vapor deposition, electrochemistry, and more * 340 problems and practice exercises * Sample computer programs * Universal plots of many key quantities * Detailed, class-tested derivations to help clarify key results The recent development of quantitative techniques for modeling surface reactions has led to a number of exciting breakthroughs in our understanding of what happens when gases come in contact with solid surfaces. While many books have appeared describing various experimental modeling techniques and the results obtained through their application, until now, there has been no single-volume reference devoted to the fundamental principles governing the processes observed. The first book to focus on governing principles rather than experimental techniques or specific results, Principles of Adsorption and Reaction on Solid Surfaces provides students and professionals with a quantitative treatment of the application of principles derived from the fields of thermodynamics and reaction rate theory to the investigation of gas adsorption and reaction on solid surfaces. Writing for a broad-based audience including, among others, chemical engineers, chemists, and materials scientists, Dr. Richard I. Masel deftly balances basic background in areas such as statistical mechanics and kinetics with more advanced applications in specialized areas. Principles of Adsorption and Reaction on Solid Surfaces was also designed to provide readers an opportunity to quickly familiarize themselves with all of the important quantitative surface modeling techniques now in use. To that end, the author has included all of the key equations involved as well as numerous real-world illustrations and solved examples that help to illustrate how the equations can be applied. He has also provided computer programs along with universal plots that make it easy for readers to apply results to their own problems with little computational effort. Principles of Adsorption and Reaction on Solid Surfaces is a valuable working resource for chemical engineers, physical chemists, and materials scientists, and an excellent text for graduate students in those disciplines.
Spectroscopy of Transition Metal Ions on Surfaces
Author: Bert M. Weckhuysen
Publisher: Leuven University Press
Published: 2000
Total Pages: 312
ISBN-13: 9789058670250
DOWNLOAD EBOOKChemical industries are based on catalytic processes as both bulk and fine chemicals are often produced with heterogeneous catalysts. Transition metal ions dispersed on high-surface area inorganic solids are very important catalysts and a full characterization of these materials requires a profound knowledge of the oxidation state, coordination environment and dispersion of the metal ions on the catalyst surface. Such information can only be obtained by using a combination of complementary spectroscopic techniques. 'Spectroscopy of Transition metal ions on Surfaces' serves as an introduction to some of the most important spectroscopic techniques nowadays used for studying the chemistry and catalytic properties of transition metal ions on surfaces. The basic principles and the strengths and weaknesses of continuous wave electron spin resonance, pulsed electron spin resonance, solid state nuclear magnetic resonance, infrared spectroscopy, Raman spectroscopy, diffuse reflectance spectroscopy and X-ray photoelectron spectroscopy are critically reviewed by internationally recognized experts. This gives the reader a solid background for judging literature results and for planning and conducting his/her own experiments. Each chapter closes with several relevant examples mainly from the recent literature. In addition, the use of in situ techniques and chemometrical techniques has been included because of its growing importance in catalyst characterization. As a consequence, the book has been written as a text not only for graduate students, but also for anyone else who is new in the field and wants a recent update. The following scientists have contributed to this textbook: Br.
Computational Catalysis
Author: Aravind Asthagiri
Publisher: Royal Society of Chemistry
Published: 2014
Total Pages: 277
ISBN-13: 1849734518
DOWNLOAD EBOOKThis book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis.
