Download or read book Theoretical Study of Correlation Between Structure and Function for Nanoparticle Catalysts written by Liang Zhang and published by . This book was released on 2014 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt: The science and technology of catalysis is more important today than at any other time in our history due to the grand energy and environment challenges we are facing. With the explosively growth of computation power nowadays, computer simulation can play an increasingly important role in the design of new catalysts, avoiding the costly trail-and-error attempts and facilitating the development cycle. The goal to inverse design of new materials with desired catalytic property was once far off, but now achievable. The major focus of this dissertation is to find the general rules that govern the catalytic performance of a nanoparticle as the function of its structure. Three types of multi-metallic nanoparticles have been investigated in this dissertation, core-shell, random alloy and alloy-core@shell. Significant structural rearrangement was found on Au@Pt and Pd@Pt nanoparticle, which is responsible for a dramatic improvement in catalytic performance. Nonlin- ear binding trends were found and modeled for random alloy nanoparticles, providing a prescription for tuning catalytic activity through alloying. Studies of ORR on Pd/Au random alloy NP and hydrogenation reaction on Rh/Ag random alloy NP revealed that binding on individual ensemble should be in- vestigated when large disparity of adsorbate affinity is presented between two alloying elements. In the alloy-core@shell system, I demostrated a general linear correlations between the adsorbate binding energy to the shell of an alloy-core@shell nanoparticle and the composition of the core. This relation- ship allows for interpolation of the properties of single-core@shell particles and an approach for tuning the catalytic activity of the particle. A series of promising catalysts were then predicted for ORR, HER and CO oxidation. As a first attempt to bridge the material gap, bimetallic nano clus- ter supported on CeO2(111) was investigated for CO oxidation. A strong support-metal interaction induces a preferential segregation of the more reac- tive element to the NC-CeO2 perimeter, generating an interface with the Au component. (Au-Cu)/CeO2 was found to be optimal for catalyzing CO oxida- tion via a bifunctional mechanism. O2 preferentially binds to the Cu-rich sites whereas CO binds to the Au-rich sites. A method called distributed replica dynamics (DRD) is proposed at last to utilize enormous distributed computing resources for molecular dynamics simulations of rare-event in chemical reac- tions. High efficiency can be achieved with an appropriate choice of N [subscript rep] and t [subscript rep] for long-time MD simulation.
Download or read book Correlation of Theory and Function in Well Defined Bimetallic Electrocatalysts Final Report written by and published by . This book was released on 2014 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The objective of this research proposal was to correlate the structure of nanoparticles that are comprised of ~100-200 atoms to their electrocatalytic function. This objective was based on the growing body of evidence suggesting that catalytic properties can be tailored through controlled synthesis of nanoparticles. What has been missing from many of these studies, and what we are contributing, is a model catalyst that is sufficiently small, structurally well-defined, and well-characterized that its function can be directly predicted by theory. Specifically, our work seeks to develop a fundamental and detailed understanding of the relationship between the structure of nanoscopic oxygen-reduction catalysts and their function. We assembled a team with expertise in theory, synthesis, and advanced characterization methods to address the primary objective of this project. We anticipated the outcomes of the study to be: (1) a better theoretical understanding of how nanoparticle structure affects catalytic properties; (2) the development of advanced, in-situ and ex-situ, atomic-scale characterization methods that are appropriate for particles containing about 100 atoms; and (3) improved synthetic methods that produce unique nanoparticle structures that can be used to test theoretical predictions. During the project period, we have made excellent progress on all three fronts.
Download or read book Nanoparticles in Catalysis written by Karine Philippot and published by John Wiley & Sons. This book was released on 2021-03-16 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nanoparticles in Catalysis Discover an essential overview of recent advances and trends in nanoparticle catalysis Catalysis in the presence of metal nanoparticles is an important and rapidly developing research field at the frontier of homogeneous and heterogeneous catalysis. In Nanoparticles in Catalysis, accomplished chemists and authors Karine Philippot and Alain Roucoux deliver a comprehensive guide to the key aspects of nanoparticle catalysis, ranging from synthesis, activation methodology, characterization, and theoretical modeling, to application in important catalytic reactions, like hydrogen production and biomass conversion. The book offers readers a review of modern and efficient tools for the synthesis of nanoparticles in solution or onto supports. It emphasizes the application of metal nanoparticles in important catalytic reactions and includes chapters on activation methodology and supported nanoclusters. Written by an international team of leading voices in the field, Nanoparticles in Catalysis is an indispensable resource for researchers and professionals in academia and industry alike. Readers will also benefit from the inclusion of: A thorough introduction to New Trends in the Design of Metal Nanoparticles and Derived Nanomaterials for Catalysis An exploration of Dynamic Catalysis and the Interface Between Molecular and Heterogeneous Catalysts A practical discussion of Metal Nanoparticles in Water: A Relevant Toolbox for Green Catalysis Organometallic Metal Nanoparticles for Catalysis A concise treatment of the opportunities and challenges of CO2 Hydrogenation to Oxygenated Chemicals Over Supported Nanoparticle Catalysts Perfect for catalytic, organic, inorganic, and physical chemists, Nanoparticles in Catalysis will also earn a place in the libraries of chemists working with organometallics and materials scientists seeking a one-stop resource with expert knowledge on the synthesis and characterization of nanoparticle catalysis.
Download or read book Nanotechnology in Catalysis Volumes 1 and 2 written by Bing Zhou and published by Springer Science & Business Media. This book was released on 2003-12-31 with total page 416 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is mainly based on the first and second symposia on Nanotechnology in Catalysis held in 2001 and 2002, but it also includes several contributions not presented in the symposia to round out the scope of the subject. The contents are the most up to date developments made by researchers all over the world in the catalysis field in this fascinating nanotechnology era. It reflects some of the frontier areas of nanoscience and nanotechnology in fabricating and characterizing catalysts and carrying out studies to prove their superior selectivity and activity. The field of application of nanotechnology for the development of catalysts for green chemistry is likely to grow rapidly during the next decade. This book hopes to contribute to the evolution of nanotechnology in that direction.
Download or read book Theoretical Study of Structure and Catalytic Properties of Heterogeneous Catalysts written by Piti Treesukol and published by . This book was released on 2005 with total page 242 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Metal Nanoparticles for Catalysis written by Franklin (Feng) Tao and published by Royal Society of Chemistry. This book was released on 2014-06-30 with total page 285 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction to the synthesis and applications of different nanocatalysts.
Download or read book Catalysis By Gold written by Geoffrey C Bond and published by World Scientific. This book was released on 2006-08-15 with total page 383 pages. Available in PDF, EPUB and Kindle. Book excerpt: Gold has traditionally been regarded as inactive as a catalytic metal. However, the advent of nanoparticulate gold on high surface area oxide supports has demonstrated its high catalytic activity in many chemical reactions. Gold is active as a heterogeneous catalyst in both gas and liquid phases, and complexes catalyse reactions homogeneously in solution. Many of the reactions being studied will lead to new application areas for catalysis by gold in pollution control, chemical processing, sensors and fuel cell technology. This book describes the properties of gold, the methods for preparing gold catalysts and ways to characterise and use them effectively in reactions. The reaction mechanisms and reasons for the high activities are discussed and the applications for gold catalysis considered./a
Download or read book Concepts of Modern Catalysis and Kinetics written by I. Chorkendorff and published by John Wiley & Sons. This book was released on 2006-03-06 with total page 469 pages. Available in PDF, EPUB and Kindle. Book excerpt: Until now, the literature has offered a rather limited approach to the use of fundamental kinetics and their application to catalytic reactions. Subsequently, this book spans the full range from fundamentals of kinetics and heterogeneous catalysis via modern experimental and theoretical results of model studies to their equivalent large-scale industrial production processes. The result is key knowledge for students at technical universities and professionals already working in industry. '... such an enterprise will be of great value to the community, to professionals as well as graduate and undergraduate students attempting to move into the field of modern catalysis and kinetics. I strongly recommend you publish this book based on the proposal.' - Prof. Dr. G. A. Samorjai, University of California 'Both authors are well respected specialists, with a very long record of original top-quality work and an international reputation. A book from these authors will be considered an authoritative piece of work, I definitely support this project and I am looking forward to use the book when published.' - Prof. Dr. D. E. Resasco, University of Oklahoma 'I wholly support the proposed project. The authors are very competent young colleagues and there is a real need for such a textbook' - Prof. Dr. G. Ertl, Fritz-Haber-Institut, Max-Planck-Gesellschaft, Berlin
Download or read book Introduction to XAFS written by Grant Bunker and published by Cambridge University Press. This book was released on 2010-01-28 with total page 269 pages. Available in PDF, EPUB and Kindle. Book excerpt: X-ray absorption fine structure spectroscopy (XAFS) is a powerful and versatile technique for studying structures of materials in chemistry, physics, biology and other fields. This textbook is a comprehensive, practical guide to carrying out and interpreting XAFS experiments. Assuming only undergraduate-level physics and mathematics, the textbook is ideally suited for graduate students in physics and chemistry starting XAFS-based research. It contains concise executable example programs in Mathematica 7. Supplementary material available at www.cambridge.org/9780521767750 includes Mathematica code from the book, related Mathematica programs, and worked data analysis examples. The textbook addresses experiment, theory, and data analysis, but is not tied to specific data analysis programs or philosophies. This makes it accessible to a broad audience in the sciences, and a useful guide for researchers entering the subject.
Download or read book Encyclopedia of Interfacial Chemistry written by and published by Elsevier. This book was released on 2018-03-29 with total page 5276 pages. Available in PDF, EPUB and Kindle. Book excerpt: Encyclopedia of Interfacial Chemistry: Surface Science and Electrochemistry, Seven Volume Set summarizes current, fundamental knowledge of interfacial chemistry, bringing readers the latest developments in the field. As the chemical and physical properties and processes at solid and liquid interfaces are the scientific basis of so many technologies which enhance our lives and create new opportunities, its important to highlight how these technologies enable the design and optimization of functional materials for heterogeneous and electro-catalysts in food production, pollution control, energy conversion and storage, medical applications requiring biocompatibility, drug delivery, and more. This book provides an interdisciplinary view that lies at the intersection of these fields. Presents fundamental knowledge of interfacial chemistry, surface science and electrochemistry and provides cutting-edge research from academics and practitioners across various fields and global regions
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 Bimetallic Catalysts written by John H. Sinfelt and published by Wiley-Interscience. This book was released on 1983-09-29 with total page 190 pages. Available in PDF, EPUB and Kindle. Book excerpt: Presents an account of the research on bimetallic catalysts. Focuses attention on the possibility of influencing the selectivity of chemical transformations on metal surfaces and preparing metal alloys in a highly dispersed state. Covers the validation and elucidation of the bimetallic cluster concept. Includes figures and tables.
Download or read book Nanotechnology in Catalysis 3 written by Bing Zhou and published by Springer Science & Business Media. This book was released on 2007-09-05 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume continues the tradition formed in Nanotechnology in Catalysis 1 and 2. As with those books, this one is based upon an ACS symposium. Some of the most illustrious names in heterogeneous catalysis are among the contributors. The book covers: Design, synthesis, and control of catalysts at nanoscale; understanding of catalytic reaction at nanometer scale; characterization of nanomaterials as catalysts; nanoparticle metal or metal oxides catalysts; nanomaterials as catalyst supports; new catalytic applications of nanomaterials.
Download or read book Beyond the Molecular Frontier written by National Research Council and published by National Academies Press. This book was released on 2003-03-19 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.
Download or read book Journal written by American Chemical Society and published by . This book was released on 2003 with total page 990 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Nanocatalysis written by Vivek Polshettiwar and published by John Wiley & Sons. This book was released on 2013-09-06 with total page 670 pages. Available in PDF, EPUB and Kindle. Book excerpt: Exhibiting both homogeneous and heterogeneous catalytic properties, nanocatalysts allow for rapid and selective chemical transformations, with the benefits of excellent product yield and ease of catalyst separation and recovery. This book reviews the catalytic performance and the synthesis and characterization of nanocatalysts, examining the current state of the art and pointing the way towards new avenues of research. Moreover, the authors discuss new and emerging applications of nanocatalysts and nanocatalysis, from pharmaceuticals to fine chemicals to renewable energy to biotransformations. Nanocatalysis features contributions from leading research groups around the world. These contributions reflect a thorough review of the current literature as well as the authors’ first-hand experience designing and synthesizing nanocatalysts and developing new applications for them. The book’s nineteen chapters offer a broad perspective, covering: Nanocatalysis for carbon-carbon and carbon-heteroatom coupling reactions Nanocatalysis for various organic transformations in fine chemical synthesis Nanocatalysis for oxidation, hydrogenation, and other related reactions Nanomaterial-based photocatalysis and biocatalysis Nanocatalysts to produce non-conventional energy such as hydrogen and biofuels Nanocatalysts and nano-biocatalysts in the chemical industry Readers will also learn about the latest spectroscopic and microscopy tools used in advanced characterization methods that shed new light on nanocatalysts and nanocatalysis. Moreover, the authors offer expert advice to help readers develop strategies to improve catalytic performance. Summarizing and reviewing all the most important advances in nanocatalysis over the last two decades, this book explains the many advantages of nanocatalysts over conventional homogeneous and heterogeneous catalysts, providing the information and guidance needed for designing green, sustainable catalytic processes.
Download or read book XAFS Techniques for Catalysts Nanomaterials and Surfaces written by Yasuhiro Iwasawa and published by Springer. This book was released on 2016-10-19 with total page 545 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a comprehensive, theoretical, practical, and thorough guide to XAFS spectroscopy. The book addresses XAFS fundamentals such as experiments, theory and data analysis, advanced XAFS methods such as operando XAFS, time-resolved XAFS, spatially resolved XAFS, total-reflection XAFS, high energy resolution XAFS, and practical applications to a variety of catalysts, nanomaterials and surfaces. This book is accessible to a broad audience in academia and industry, and will be a useful guide for researchers entering the subject and graduate students in a wide variety of disciplines.
