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.

In the last two decades impressive advances have been made toward the understanding and quantitative description of the kinetics. Despite these advances, however, the use of mathematical modelling of gas-solid catalytic reactors in industry is still limited. By consolidating progress in the understanding of catalytic processes, this book applies these fundamental advances to the development of models for design, simulation and optimization of industrial reactors. Paying particular attention to the verification of the developed models against industrial data, these models are used to optimize the performance of many practical reactor cases. Using a systems approach for the development of the different components and the resulting overall models, the book is easy to read and gives an insight into the behaviour of these complex industrial systems. In addition, the practical relevance of bifurcation, instability and chaos to industrial reactors is briefly discussed.

Catalytic Reactors presents several key aspects of reactor design in Chemical and Process Engineering. Starting with the fundamental science across a broad interdisciplinary field, this graduate level textbook offers a concise overview on reactor and process design for students, scientists and practitioners new to the field. This book aims to collate into a comprehensive and well-informed work of leading researchers from north America, western Europe and south-east Asia. The editor and international experts discuss state-of-the-art applications of multifunctional reactors, biocatalytic membrane reactors, micro-flow reactors, industrial catalytic reactors, micro trickle bed reactors and multiphase catalytic reactors. The use of catalytic reactor technology is essential for the economic viability of the chemical manufacturing industry. The importance of Chemical and Process Engineering and efficient design of reactors are another focus of the book. Especially the combination of advantages from both catalysis and chemical reaction technology for optimization and intensification as essential factors in the future development of reactors and processes are discussed. Furthermore, options that can drastically influence reaction processes, e.g. choice of catalysts, alternative reaction pathways, mass and heat transfer effects, flow regimes and inherent design of catalytic reactors are reviewed in detail. Focuses on the state-of-the-art applications of catalytic reactors and optimization in the design and operation of industrial catalytic reactors Insights into transfer of knowledge from laboratory science to industry For students and researchers in Chemical and Mechanical Engineering, Chemistry, Industrial Catalysis and practising Engineers

Many processes of the chemical industry are based upon heterogeneous catalysis. Two important items of these processes are the development of the catalyst itself and the design and optimization of the reactor. Both aspects would benefit from rigorous and accurate kinetic modeling, based upon information on the working catalyst gained from classical steady state experimentation, but also from studies using surface science techniques, from quantum chemical calculations providing more insight into possible reaction pathways and from transient experimentation dealing with reactions and reactors. This information is seldom combined into a kinetic model and into a quantitative description of the process. Generally the catalytic aspects are dealt with by chemists and by physicists, while the chemical engineers are called upon for mechanical aspects of the reactor design and its control. The symposium "Dynamics of Surfaces and Reaction Kinetics in Heterogeneous Catalysis" aims at illustrating a more global and concerted approach through a number of prestigious keynote lectures and severely screened oral and poster presentations.

Modeling and Simulation of Catalytic Reactors for Petroleum Refining deals with fundamental descriptions of the main conversion processes employed in the petroleum refining industry: catalytic hydrotreating, catalytic reforming, and fluid catalytic cracking. Common approaches for modeling of catalytic reactors for steady-state and dynamic simulations are also described and analyzed. Aspects such as thermodynamics, reaction kinetics, process variables, process scheme, and reactor design are discussed in detail from both research and commercial points of view. Results of simulation with the developed models are compared with those determined at pilot plant scale as well as commercial practice. Kinetics data used in the reactor model are either taken from the literature or obtained under controlled experiments at the laboratory.

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

This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis.

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

This book is a critical account of the principles of the kinetics of heterogeneous catalytic reactions in the light of recent developments in surface science and catalysis science. Originally published in 1984. The Princeton Legacy Library uses the latest print-on-demand technology to again make available previously out-of-print books from the distinguished backlist of Princeton University Press. These editions preserve the original texts of these important books while presenting them in durable paperback and hardcover editions. The goal of the Princeton Legacy Library is to vastly increase access to the rich scholarly heritage found in the thousands of books published by Princeton University Press since its founding in 1905.

Plasma catalysis is gaining increasing interest for various gas conversion applications, such as CO2 conversion into value-added chemicals and fuels, N2 fixation for the synthesis of NH3 or NOx, methane conversion into higher hydrocarbons or oxygenates. It is also widely used for air pollution control (e.g., VOC remediation). Plasma catalysis allows thermodynamically difficult reactions to proceed at ambient pressure and temperature, due to activation of the gas molecules by energetic electrons created in the plasma. However, plasma is very reactive but not selective, and thus a catalyst is needed to improve the selectivity. In spite of the growing interest in plasma catalysis, the underlying mechanisms of the (possible) synergy between plasma and catalyst are not yet fully understood. Indeed, plasma catalysis is quite complicated, as the plasma will affect the catalyst and vice versa. Moreover, due to the reactive plasma environment, the most suitable catalysts will probably be different from thermal catalysts. More research is needed to better understand the plasma–catalyst interactions, in order to further improve the applications.