Download or read book A Density Functional Theory Study of Chemisorptions and CO Oxidation on Metal Surfaces written by Richard James Baxter and published by . This book was released on 1999 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Conceptual Density Functional Theory and Its Application in the Chemical Domain written by Nazmul Islam and published by CRC Press. This book was released on 2018-06-13 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.
Download or read book Chemisorption on Transition Metal Surfaces written by Flavio Favot and published by . This book was released on 2001 with total page 164 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Operando Research in Heterogeneous Catalysis written by Joost Frenken and published by Springer. This book was released on 2016-12-26 with total page 232 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is devoted to the emerging field of techniques for visualizing atomic-scale properties of active catalysts under actual working conditions, i.e. high gas pressures and high temperatures. It explains how to understand these observations in terms of the surface structures and dynamics and their detailed interplay with the gas phase. This provides an important new link between fundamental surface physics and chemistry, and applied catalysis. The book explains the motivation and the necessity of operando studies, and positions these with respect to the more traditional low-pressure investigations on the one hand and the reality of industrial catalysis on the other. The last decade has witnessed a rapid development of new experimental and theoretical tools for operando studies of heterogeneous catalysis. The book has a strong emphasis on the new techniques and illustrates how the challenges introduced by the harsh, operando conditions are faced for each of these new tools. Therefore, one can also read this book as a collection of recipes for the development of operando instruments. At present, the number of scientific results obtained under operando conditions is still limited and mostly focused on a simple test reaction, the catalytic oxidation of CO. This reaction thus forms a natural binding element between the chapters, linking the demonstrations of new techniques, and also connecting the theoretical and experimental studies. Some first results on other reactions are also presented. If there is one thing that can be concluded already in this early stage, it is that the catalytic conditions themselves can have dramatic effects on the structure and composition of the surfaces of catalysts, which, in turn can greatly affect the mechanisms, the activity, and the selectivity of the chemical reactions that they catalyze.
Download or read book Density Functional Theory written by Daniel Glossman-Mitnik and published by BoD – Books on Demand. This book was released on 2019-01-30 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts that allow a better comprehension of the chemical reactivity of the studied systems. This book represents an attempt to present examples on the utility of DFT for the understanding of the chemical reactivity through descriptors that constitute the basis of the so called Conceptual DFT (sometimes also named as Chemical Reactivity Theory) as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic and industrial interest.
Download or read book Oxide Surfaces written by and published by Elsevier. This book was released on 2001-05-21 with total page 677 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book is a multi-author survey (in 15 chapters) of the current state of knowledge and recent developments in our understanding of oxide surfaces. The author list includes most of the acknowledged world experts in this field. The material covered includes fundamental theory and experimental studies of the geometrical, vibrational and electronic structure of such surfaces, but with a special emphasis on the chemical properties and associated reactivity. The main focus is on metal oxides but coverage extends from 'simple' rocksalt materials such as MgO through to complex transition metal oxides with different valencies.
Download or read book Modern Techniques of Surface Science written by D. P. Woodruff and published by Cambridge University Press. This book was released on 1994-03-03 with total page 612 pages. Available in PDF, EPUB and Kindle. Book excerpt: Revised and expanded second edition of the standard work on new techniques for studying solid surfaces.
Download or read book The Microkinetics of Heterogeneous Catalysis written by J. A. Dumesic and published by Wiley-VCH. This book was released on 1993-04-20 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: Defines the emerging field of catalytic reaction synthesis in the search for new catalysts and catalytic processes. Illustrates how experimental data from diverse sources can be consolidated to form a quantitative description of the essential chemistry taking place on the catalyst surface. Elucidates the possible relationships between catalyst kinetic properties and surface chemical bonding properties. Offers examples of microkinetic analysis and catalytic reaction synthesis for a variety of catalytic reactions over metals, oxides, and zeolite catalysts. Illustrates the underlying strategy used to formulate a microkinetic model, calibrate the model to the existing experimental data, and assess the critical aspects of the essential surface chemistry involved in the catalytic process.
Download or read book Ab Initio DFT Modeling of the Oxidation of Methane on Transition Metal Catalysts written by George Psofogiannakis and published by . This book was released on 2007 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Density Functional Calculations written by Gang Yang and published by BoD – Books on Demand. This book was released on 2018-05-16 with total page 274 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. DFT has long been used to complement experimental investigations, while now it is also regarded as an indispensable and powerful tool for researchers of different fields. This book is divided into five sections that include original chapters written by experts in their fields: "Method Development and Validation," "Spectra and Thermodynamics," "Catalysis and Mechanism," "Material and Molecular Design," and "Multidisciplinary Integration." I would like to express my sincere gratitude to all contributors and recommend this book to both beginners and experienced researchers.
Download or read book Frontiers in Surface Science and Interface Science written by C.B. Duke and published by Gulf Professional Publishing. This book was released on 2002-05-21 with total page 1076 pages. Available in PDF, EPUB and Kindle. Book excerpt: Any notion that surface science is all about semiconductors and coatings is laid to rest by this encyclopedic publication: Bioengineered interfaces in medicine, interstellar dust, DNA computation, conducting polymers, the surfaces of atomic nuclei - all are brought up to date. Frontiers in Surface and Interface Science - a milestone publication deserving a wide readership. It combines a sweeping expert survey of research today with an educated look into the future. It is a future that embraces surface phenomena on scales from the subatomic to the galactic, as well as traditional topics like semiconductor design, catalysis, and surface processing, modeling and characterization. And, great efforts have been made to express sophisticated ideas in an attractive and accessible way. Nanotechnology, surfaces for DNA computation, polymer-based electronics, soft surfaces, interstellar surface chemistry - all feature in this comprehensive collection.
Download or read book Density Functional Theory of Chemisorption on Metal Surfaces written by Walter Kohn and published by . This book was released on 1974 with total page 46 pages. Available in PDF, EPUB and Kindle. Book excerpt: The density functional theory of chemisorption is developed by means of a self-consistent linear response formalism. Any chemisorbed species which can be represented as an external charge distribution perturbing the metallic surface can be studied with this approach. The formalism is applied to hydrogen chemisorbed on a tungsten surface. Theoretical results for the ionic desorption energy, adatom vibrational frequency, relative size of the dipole moment, resonance levels associated with the adsorbate, and the question of dissociation agree well with experimental measurements. The calculated level width is too large. Differential scattering cross sections for chemisorbed hydrogen are compared with those of the isolated atom. The rather satisfactory overall agreement of our theory with experimental results suggests that the linear response formalism may have a wider usefulness.
Download or read book Statistical Mechanics written by Donald A. McQuarrie and published by Sterling Publishing Company. This book was released on 2000-06-16 with total page 662 pages. Available in PDF, EPUB and Kindle. Book excerpt: The canonical ensemble - Other ensembles and fluctuations - Boltzmann statistics, fermi-dirac statistics, and bose-einstein statistics - Ideal monatomic gas - Ideal diatomic - Classical statistical mechanics - Ideal polyatomic - Chemical equilibrium - Quantum statistics - Crystals - Imperfect gases - Distribution functions in classical monatomic liquids - Perturbation theories of liquids - Solutions of strong electrolytes - Kinetic theory of gases and molecular collisions - Continuum mechanics - Kinetic theory of-gases and the boltzmann equation - Transport processes in dilute gases - Theory of brownian motion - The time-correlation function formalism.
Download or read book New and Future Developments in Catalysis written by Steven L Suib and published by Newnes. This book was released on 2013-07-11 with total page 659 pages. Available in PDF, EPUB and Kindle. Book excerpt: New and Future Developments in Catalysis is a package of books that compile the latest ideas concerning alternate and renewable energy sources and the role that catalysis plays in converting new renewable feedstock into biofuels and biochemicals. Both homogeneous and heterogeneous catalysts and catalytic processes will be discussed in a unified and comprehensive approach. There will be extensive cross-referencing within all volumes.This volume presents a complete picture of all carbon dioxide (CO2) sources, outlines the environmental concerns regarding CO2, and critically reviews all current CO2 activation processes. Furthermore, the volume discusses all future developments and gives a critical economic analysis of the various processes. - Offers in-depth coverage of all catalytic topics of current interest and outlines future challenges and research areas - A clear and visual description of all parameters and conditions, enabling the reader to draw conclusions for a particular case - Outlines the catalytic processes applicable to energy generation and design of green processes
Download or read book Recent Developments and Applications of Modern Density Functional Theory written by Jorge M. Seminario and published by Elsevier. This book was released on 1996-11-18 with total page 863 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials.The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.
Download or read book Chemical Reactions of Small Molecules on Metal Surfaces written by Mark Francis Lynch and published by . This book was released on 1999 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Relaxation of the Chemical Bond written by Chang Q Sun and published by Springer. This book was released on 2014-07-08 with total page 816 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to explore the detectable properties of a material to the parameters of bond and non-bond involved and to clarify the interdependence of various properties. This book is composed of four parts; Part I deals with the formation and relaxation dynamics of bond and non-bond during chemisorptions with uncovering of the correlation among the chemical bond, energy band and surface potential barrier (3B) during reactions; Part II is focused on the relaxation of bonds between atoms with fewer neighbors than the ideal in bulk with unraveling of the bond order-length-strength (BOLS) correlation mechanism, which clarifies the nature difference between nanostructures and bulk of the same substance; Part III deals with the relaxation dynamics of bond under heating and compressing with revealing of rules on the temperature-resolved elastic and plastic properties of low-dimensional materials; Part IV is focused on the asymmetric relaxation dynamics of the hydrogen bond (O:H-O) and the anomalous behavior of water and ice under cooling, compressing and clustering. The target audience for this book includes scientists, engineers and practitioners in the area of surface science and nanoscience.
