Download or read book DFT based Kinetic Monte Carlo Simulations of Oxidation Reactions Over the RuO2 110 Model Catalyst Surface written by Franziska Heß and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Structure Sensitivity in Oxide Catalysis written by and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO2. We compare the detailed insight into elementary processes, steady-state surface coverages, and catalytic activity to equivalent published simulation data for the frequently studied RuO2(110) facet. Qualitative differences are identified in virtually every aspect ranging from binding energetics over lateral interactions to the interplay of elementary processes at the different active sites. Nevertheless, particularly at technologically relevant elevated temperatures, near-ambient pressures and near-stoichiometric feeds both facets exhibit almost identical catalytic activity. As a result, these findings challenge the traditional definition of structure sensitivity based on macroscopically observable turnover frequencies and prompt scrutiny of the applicability of structure sensitivity classifications developed for metals to oxide catalysis.
Download or read book Catalysis written by James J. Spivey and published by Royal Society of Chemistry. This book was released on 2009-02-28 with total page 217 pages. Available in PDF, EPUB and Kindle. Book excerpt: Specialist Periodical Reports provide systematic and critical review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject, the series creates a unique service for the active research chemist with regular critical in-depth accounts of progress in particular areas of chemistry. Subject coverage of all volumes is very similar and publication is on an annual or biennial basis. There is an increasing challenge for chemical industry and research institutions to find cost-effective and environmentally sound methods of converting natural resources into fuels, chemicals and energy. Catalysts are essential to these processes and the Catalysis Specialist Periodical Report series serves to highlight major developments in this area. This series provides systematic and detailed reviews of topics of interest to scientists and engineers in the catalysis field. The coverage includes all major areas of heterogeneous and homogeneous catalysis as well as specific applications of catalysis such as NOx control, kinetics and experimental techniques such as microcalorimetry. Each chapter is compiled by recognised experts within their specialist fields, and provides a summary of the current literature. This series will be of interest to all those in academia and industry who need an up-to-date critical analysis and summary of catalysis research and applications. Volume 21 covers literature published during 2006.
Download or read book Dynamics written by and published by Elsevier. This book was released on 2008-10-09 with total page 1037 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume of the Handbook of Surface Science covers all aspects of the dynamics of surface processes. Two dozen world leading experts in this field address the subjects of energy exchange in gas atoms, surface collisions, the rules governing dissociative adsorption on surfaces, the formation of nanostructures on surfaces by self-assembly, and the study of surface phenomena using ultra-fast lasers. The chapters are written for both newcomers to the field as well as researchers.• Covers all aspects of the dynamics of surface processes • Provides understanding of this unique field utilizing a multitude of accurate experiments and advanced microscopic theory that allows quantum-level comparisons • Presents the concepts and tools relevant beyond surface science for catalysis, nanotechnology, biology, medicine, and materials
Download or read book Multiscale Modeling of Oxidation and Reduction Chemistry on Transition Metal Oxides written by Minkyu Kim (Ph. D. in chemical engineering) and published by . This book was released on 2018 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Transition metal catalysts, including platinum, palladium, and etc., are widely used in oxygen rich applications such as catalytic combustion of natural gas in lean gas turbine, exhaust gas remediation in automobiles and power generation. Under such processes, several different oxygen phases can potentially grow on the surface. The reactivity of such oxygen phases can be dramatically different and therefore there is a need to understand both the oxygen phase that exists under reaction conditions and the reactivity of such oxygen phases. To understand reactivity and stability of important transition metal oxide surfaces including PdO(101), RuO2(110), and IrO2(110), we investigated surface chemistry including thermal reduction, CO and alkane oxidation over those surfaces by using multiscale modeling approach compared with surface science experiments. This approach is based on developing kinetic Monte Carlo (kMC) models based on DFT calculations of the elementary steps occurring on the surface. The DFT based kMC simulations allow us to elucidate the role of various mechanisms on the overall reactivity of the surfaces under low and ambient pressures, and reaction conditions.
Download or read book Fundamental Concepts in Heterogeneous Catalysis written by Jens K. Nørskov and published by John Wiley & Sons. This book was released on 2014-10-27 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is based on a graduate course and suitable as a primer for any newcomer to the field, this book is a detailed introduction to the experimental and computational methods that are used to study how solid surfaces act as catalysts. Features include: First comprehensive description of modern theory of heterogeneous catalysis Basis for understanding and designing experiments in the field Allows reader to understand catalyst design principles Introduction to important elements of energy transformation technology Test driven at Stanford University over several semesters
Download or read book International Assessment of Research and Development in Catalysis by Nanostructured Materials written by Robert Davis and published by World Scientific. This book was released on 2011 with total page 329 pages. Available in PDF, EPUB and Kindle. Book excerpt: Catalyst technologies account for over $1 trillion of revenue in the U.S. economy alone. The applications range from medicines and alternative energy fuel cell technologies to the development of new and innovative clothing fibers. In this book, a World Technology Evaluation Center (WTEC) panel of eight experts in the field assesses the current state of research and development in catalysis by nanostructured materials, its sources of funding, and discusses the state of the field with respect to productivity and leadership in various nations around the world. In addition to showing the numerous and highly advantageous practical applications of the field, the panel concludes that Western Europe is currently the most productive region, followed closely by the United States. Still, the research and development output of the People's Republic of China has recently surpassed that of Japan and is now poised to surpass that of the U.S. as well. As such, this assessment is a timely review of the field's progress, taking into account the increasing contributions from Asia, and will be essential reading for professionals, whether they are seeking an in-depth summary of the state of the art or a broad view of trends affecting the discipline.
Download or read book Morphological Compositional and Shape Control of Materials for Catalysis written by Paolo Fornasiero and published by Elsevier. This book was released on 2017-05-23 with total page 712 pages. Available in PDF, EPUB and Kindle. Book excerpt: Morphological, Compositional, and Shape Control of Materials for Catalysis, Volume 177, the latest in the Studies in Surface Science and Catalysis series, documents the fast-growing developments in the synthesis, characterization, and utilization of nanostructures for catalysis. The book provides essential background on using well-defined materials for catalysis and presents exciting new paradigms in the preparation and application of catalytic materials, with an emphasis on how structure determines catalytic properties. In addition, the book uniquely features discussions on the future of the field, with ample space for future directions detailed in each chapter. - Presents the latest paradigms in the preparation and application of catalytic materials - Provides essential background on using well-defined materials for catalysis - Features discussion of future directions at the end of each chapter
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 The Selectivity of Oxidation Reactions Over Catalytic Monoliths written by Daniel Alan Hickman and published by . This book was released on 1992 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Structure Sensitivity in Oxide Catalysis written by and published by . This book was released on 2016 with total page 5 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Modeling and Simulation of Heterogeneous Catalytic Reactions written by Olaf Deutschmann and published by John Wiley & Sons. This book was released on 2013-09-18 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Nobel Prize in Chemistry 2007 awarded to Gerhard Ertl for his groundbreaking studies in surface chemistry highlighted the importance of heterogeneous catalysis not only for modern chemical industry but also for environmental protection. Heterogeneous catalysis is seen as one of the key technologies which could solve the challenges associated with the increasing diversification of raw materials and energy sources. It is the decisive step in most chemical industry processes, a major method of reducing pollutant emissions from mobile sources and is present in fuel cells to produce electricity. The increasing power of computers over the last decades has led to modeling and numerical simulation becoming valuable tools in heterogeneous catalysis. This book covers many aspects, from the state-of-the-art in modeling and simulations of heterogeneous catalytic reactions on a molecular level to heterogeneous catalytic reactions from an engineering perspective. This first book on the topic conveys expert knowledge from surface science to both chemists and engineers interested in heterogeneous catalysis. The well-known and international authors comprehensively present many aspects of the wide bridge between surface science and catalytic technologies, including DFT calculations, reaction dynamics on surfaces, Monte Carlo simulations, heterogeneous reaction rates, reactions in porous media, electro-catalytic reactions, technical reactors, and perspectives of chemical and automobile industry on modeling heterogeneous catalysis. The result is a one-stop reference for theoretical and physical chemists, catalysis researchers, materials scientists, chemical engineers, and chemists in industry who would like to broaden their horizon and get a substantial overview on the different aspects of modeling and simulation of heterogeneous catalytic reactions.
Download or read book Classical And Quantum Dynamics In Condensed Phase Simulations Proceedings Of The International School Of Physics written by Bruce J Berne and published by World Scientific. This book was released on 1998-06-17 with total page 881 pages. Available in PDF, EPUB and Kindle. Book excerpt: The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
Download or read book The Oscillatory Oxidation of Carbon Monoxide Over Pt Pd and Ir Catalysts written by John E. Turner and published by . This book was released on 1982 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Atomic Layer Deposition for Semiconductors written by Cheol Seong Hwang and published by Springer Science & Business Media. This book was released on 2013-10-18 with total page 266 pages. Available in PDF, EPUB and Kindle. Book excerpt: Offering thorough coverage of atomic layer deposition (ALD), this book moves from basic chemistry of ALD and modeling of processes to examine ALD in memory, logic devices and machines. Reviews history, operating principles and ALD processes for each device.
Download or read book Atomic scale Kinetic Monte Carlo Simulations of Diamond Chemical Vapor Deposition written by Corbett Chandler Battaile and published by . This book was released on 1998 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Density Functional Theory written by David S. Sholl and published by John Wiley & Sons. This book was released on 2011-09-20 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.
