{"product_id":"modeling-and-simulation-of-heterogeneous-catalytic-reactions-from-the-molecular-process-to-the-technical-system-9783527321209","title":"Modeling and Simulation of Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003eThe Nobel Prize in Chemistry 2007 awarded to Gerhard Ertl for his groundbreaking studies in surface chemistry highlighted the importance\u003cbr\u003e of heterogeneous catalysis not only for modern chemical industry but also for environmental protection. Heterogeneous catalysis is seen as\u003cbr\u003e 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\u003cbr\u003e simulation becoming valuable tools in heterogeneous catalysis.\u003cbr\u003e \u003cbr\u003e 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\u003cbr\u003e science to both chemists and engineers interested in heterogeneous catalysis. The well-known and international authors comprehensively\u003cbr\u003e present many aspects of the wide bridge between surface science and catalytic technologies, including DFT calculations, reaction dynamics\u003cbr\u003e on surfaces, Monte Carlo simulations, heterogeneous reaction rates, reactions in porous media, electro-catalytic reactions, technical reactors,\u003cbr\u003e and perspectives of chemical and automobile industry on modeling heterogeneous catalysis. The result is a one-stop reference for theoretical\u003cbr\u003e and physical chemists, catalysis researchers, materials scientists, chemical engineers, and chemists in industry who would like to broaden\u003cbr\u003e their horizon and get a substantial overview on the different aspects of modeling and simulation of heterogeneous catalytic reactions.\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTrade Review\u003c\/b\u003e\u003cbr\u003e\u003cp\u003e“Overall the book is a good attempt to tackle a research topic that is very current. Indeed the book is up-to-date and there are very recent citations, many of which concern pgm applications in catalysis. In summary the book is a good introduction to the rapidly changing and wide reaching field of multiscale computational research.”  (\u003ci\u003ePlatinum Metals Review\u003c\/i\u003e, 2012)\u003c\/p\u003e \u003cp\u003e \u003c\/p\u003e\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003ePreface\u003cbr\u003e \u003cbr\u003e MODELING CATALYTIC REACTIONS ON SURFACES WITH DENSITY FUNCTIONAL THEORY\u003cbr\u003e Introduction\u003cbr\u003e Theoretical Background\u003cbr\u003e The Electrocatalytic Oxygen Reduction Reaction on Pt(111)\u003cbr\u003e Conclusions\u003cbr\u003e \u003cbr\u003e DYNAMICS OF REACTIONS AT SURFACES\u003cbr\u003e Introduction\u003cbr\u003e Theoretical and Computational Foundations of Dynamical Simulations\u003cbr\u003e Interpolation of Potential Energy Surfaces\u003cbr\u003e Quantum Dynamics of Reactions at Surfaces\u003cbr\u003e Nondissociative Molecular Adsorption Dynamics\u003cbr\u003e Adsorption Dynamics on Precovered Surfaces\u003cbr\u003e Relaxation Dynamics of Dissociated H2 Molecules\u003cbr\u003e Electronically Nonadiabatic Reaction Dynamics\u003cbr\u003e Conclusions\u003cbr\u003e \u003cbr\u003e FIRST-PRINCIPLES KINETIC MONTE CARLO SIMULATIONS FOR HETEROGENEOUS CATALYSIS: CONCEPTS, STATUS, AND FRONTIERS\u003cbr\u003e Introduction\u003cbr\u003e Concepts and Methodology\u003cbr\u003e A Showcase\u003cbr\u003e Frontiers\u003cbr\u003e Conclusions\u003cbr\u003e \u003cbr\u003e MODELING THE RATE OF HETEROGENEOUS REACTIONS\u003cbr\u003e Introduction\u003cbr\u003e Modeling the Rates of Chemical Reactions in the Gas Phase\u003cbr\u003e Computation of Surface Reaction Rates on a Molecular Basis\u003cbr\u003e Models Applicable for Numerical Simulation of Technical Catalytic Reactors\u003cbr\u003e Simplifying Complex Kinetic Schemes\u003cbr\u003e Summary and Outlook\u003cbr\u003e \u003cbr\u003e MODELING REACTIONS IN POROUS MEDIA\u003cbr\u003e Introduction\u003cbr\u003e Modeling Porous Structures and Surface Roughness\u003cbr\u003e Diffusion\u003cbr\u003e Diffusion and Reaction\u003cbr\u003e Pore Structure Optimization: Synthesis\u003cbr\u003e Conclusion\u003cbr\u003e \u003cbr\u003e MODELING POROUS MEDIA TRANSPORT, HETEROGENEOUS THERMAL CHEMISTRY, AND ELECTROCHEMICAL CHARGE TRANSFER\u003cbr\u003e Introduction\u003cbr\u003e Qualitative Illustration\u003cbr\u003e Gas-Phase Conservation Equations\u003cbr\u003e Ion and Electron Transport\u003cbr\u003e Charge Conservation\u003cbr\u003e Thermal Energy\u003cbr\u003e Chemical Kinetics\u003cbr\u003e Computational Algorithm\u003cbr\u003e Button Cell Example\u003cbr\u003e Summary and Conclusions\u003cbr\u003e \u003cbr\u003e EVALUATION OF MODELS FOR HETEROGENEOUS CATALYSIS\u003cbr\u003e Introduction\u003cbr\u003e Surface and Gas-Phase Diagnostic Methods\u003cbr\u003e Evaluation of Hetero\/Homogeneous Chemical Reaction Schemes\u003cbr\u003e Evaluation of Transport\u003cbr\u003e Conclusions\u003cbr\u003e \u003cbr\u003e COMPUTATIONAL FLUID DYNAMICS OF CATALYTIC REACTORS\u003cbr\u003e Introduction\u003cbr\u003e Modeling of Reactive Flows\u003cbr\u003e Coupling of the Flow Field with Heterogeneous Chemical Reactions\u003cbr\u003e Numerical Methods and Computational Tools\u003cbr\u003e Reactor Simulations\u003cbr\u003e Summary and Outlook\u003cbr\u003e \u003cbr\u003e PERSPECTIVE OF INDUSTRY ON MODELING CATALYSIS\u003cbr\u003e The Industrial Challenge\u003cbr\u003e The Dual Approach\u003cbr\u003e The Role of Modeling\u003cbr\u003e Examples of Modeling and Scale-Up of Industrial Processes\u003cbr\u003e Conclusions\u003cbr\u003e \u003cbr\u003e PERSPECTIVES OF THE AUTOMOTIVE INDUSTRY ON THE MODELING OF EXHAUST GAS AFTERTREATMENT CATALYSTS\u003cbr\u003e Introduction\u003cbr\u003e Emission Legislation\u003cbr\u003e Exhaust Gas Aftertreatment Technologies\u003cbr\u003e Modeling of Catalytic Monoliths\u003cbr\u003e Modeling of Diesel Particulate Filters\u003cbr\u003e Selective Catalytic Reduction by NH3 (Urea-SCR) Modeling\u003cbr\u003e Diesel Oxidation Catalyst, Three-Way Catalyst, and NOx Storage and Reduction Catalyst Modeling\u003cbr\u003e Modeling Catalytic Effects in Diesel Particulate Filters\u003cbr\u003e Determination of Global Kinetic Parameters\u003cbr\u003e Challenges for Global Kinetic Models\u003cbr\u003e System Modeling of Combined Exhaust Aftertreatment Systems\u003cbr\u003e Conclusion","brand":"Wiley-VCH Verlag GmbH","offers":[{"title":"Default Title","offer_id":53196946276695,"sku":"9783527321209","price":138.56,"currency_code":"GBP","in_stock":true}],"url":"https:\/\/bookcurl.com\/products\/modeling-and-simulation-of-heterogeneous-catalytic-reactions-from-the-molecular-process-to-the-technical-system-9783527321209","provider":"Book Curl","version":"1.0","type":"link"}