Heterogeneous catalysis and mathematical modeling are essential components of the continuing search for better utilization of raw materials and energy, with reduced impact on the environment. Numerical modeling of chemical systems has progressed rapidly due to increases in computer power, and is used extensively for analysis, design and development of catalytic reactors and processes. This book presents reviews of the state-of-the-art in modeling of heterogeneous catalytic reactors and processes. Reviews by leading authorities in the respective areas Up-to-date reviews of latest techniques in modeling of catalytic processes Mix of US and European authors, as well as academic/industrial/research institute perspectives Connections between computation and experimental methods in some of the chapters

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.

Catalysis is central to the chemical industry, as it is directly or involved in the production of almost all useful chemical products. In this book the authors, present the definitive account of industrial catalytic processes. Throughout Fundamentals of Industrial Catalytic Processes the information is illustrated with many case studies and problems. This book is valuable to anyone wanting a clear account of industrial catalytic processes, but is particularly useful to industrial and academic chemists and engineers and graduate working on catalysis. This book also: Covers fundamentals of catalytic processes, including chemistry, catalyst preparation, properties and reaction engineering. Addresses heterogeneous catalytic processes employed by industry. Provides detailed data on existing catalysts and catalytic reactions, process design and chemical engineering. Covers catalysts used in fuel cells.

In this book, stagnation flows on a catalytic porous plate is modeled one-dimensionally coupled with multi-step surface reaction mechanisms and molecular transport (diffusion and conduction) in the flow field and in the porous catalyst. Internal and external mass transfer limitations as well as possible reaction routes in the catalyst are investigated for CO oxidation, WGS reaction, partial and steam reforming of methane over Rh/Al?O?.

An integrated approach to the molecular theory of reaction mechanism in heterogeneous catalysis, largely based on the knowledge among the growing theoretical catalysis community over the past half century, and covering all major catalytic systems. The authors develop a general conceptual framework, including in-depth comparisons with enzyme catalysis, biomineralisation, organometallic and coordination chemistry. A chapter dedicated to molecular electrocatalysis addresses the molecular description of reactions at the liquid-solid interphase, while studies range from a quantum-chemical treatment of individual molecular states to dynamic Monte-Carlo simulations, including the full flexibility of the many-particle systems. Complexity in catalysis is explained in chapters on self-organization and self-assembly of catalysts, and other sections are devoted to evolutionary, combinatorial techniques as well as artificial chemistry.

This long-awaited reference source is the first book to focus on this important and hot topic. As such, it provides examples from a wide array of fields where catalyst design has been based on new insights and understanding, presenting such modern and important topics as self-assembly, nature-inspired catalysis, nano-scale architecture of surfaces and theoretical methods. With its inclusion of all the useful and powerful tools for the rational design of catalysts, this is a true "must have" book for every researcher in the field.

This book contains papers presented at the 13th European Symposium on Computer Aided Process Engineering (ESCAPE-13). The ESCAPE symposia bring together scientists, students and engineers from academia and industry, who are active in the research and application of Computer Aided Process Engineering.The objective of ESCAPE-13 is to promote CAPE applications into new businesses and technologies by highlighting the use of computers and information technology tools in five specific areas: process design; process control and dynamics; modeling, simulation and optimization; applications in pulp and paper industry; and applications in biotechnology.Includes 190 papers selected from 391 submitted abstracts.All papers have been reviewed by 33 members of the international scientific community.

This introductory textbook covers all aspects of catalysis. It also bridges computational methods, industrial applications and green chemistry, with over 700 references. The author, a renowned researcher in catalysis, teaches scientific writing as well as chemistry. This makes him the ideal person to write such a textbook. The effectiveness of his practical approach has been well proven in courses for undergraduates and graduates (in 2007 he was voted "lecturer of the year" by the chemistry students). Following an introduction to green chemistry and the basics of catalysis, the book covers biocatalysis, homogeneous catalysis and heterogeneous catalysis, as well as computer applications in catalysis research. Each chapter also features integrated exercises that help students prepare for their exams.

A comprehensive guide to a cutting-edge and cost-effective refinement process for heavy oil Oil sufficiently viscous that it cannot flow normally from production wells is called heavy oil and constitutes as much as 70% of global oil reserves. Extracting and refining this oil can pose significant challenges, including very high transportation costs. As a result, processes which produce and partially refine heavy oil in situ, known as catalytic upgrading, are an increasingly important part of the heavy oil extraction process, and the reduced carbon footprint associated with these methods promises to make them even more significant in the coming years. Catalytic In-Situ Upgrading of Heavy and Extra-Heavy Crude Oils provides a comprehensive introduction to these processes. It introduces the properties and characteristics of heavy and extra-heavy oil before discussing different catalysts and catalyzing processes, their mechanisms and underlying physics, and more. It offers the full sweep of description and analysis required for petroleum and chemical engineers to understand this vital aspect of the modern oil industry. Readers will also find: Detailed discussion of subjects including electron paramagnetic resonance spectroscopy, nuclear magnetic resonance spectroscopy, and more Analysis of both liquid catalysts and nanoparticle catalysts A numerical simulation of the catalytic in-situ oil upgrading process Catalytic In-Situ Upgrading of Heavy and Extra-Heavy Crude Oils is a valuable reference for petroleum and chemical engineers as well as advanced undergraduate and graduate students in related fields.