Dynamics Of Surfaces And Reaction Kinetics In Heterogeneous Catalysis

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.

The symposium "Reaction Kinetics and the Development of Catalytic Processes" is the continuation of the very successful International Symposium "Dynamics of Surfaces and Reaction Kinetics in Heterogeneous Catalysis", held in September 1997 in Antwerp, Belgium. These proceedings contain a unique series of top level plenary lectures mainly focused on • the dynamics of catalytic surfaces • the interaction of the reacting molecules with the solid catalyst • the elementary steps of reaction pathways and molecular kinetics. Surface science techniques, molecular modeling, transient kinetic studies, sophisticated and specific reactors are included to a growing extent in the kinetic modeling and the development of catalytic processes. How this is practiced today and how it will evolve in the coming years, and what benefit can be expected for a more fundamentally based approach is the aim of the symposium.

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.

Table of contents

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

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 book comprises the proceedings of a NATO sponsored Advanced Research Workshop held from 1st November to 6th November 1992 in the delightful Chateau de Florans, Bedoin, Vaucluse, France and entitled 'Elementary Reaction Steps in Heterogeneous Catalysis. ' The organisers are grateful to the Science Committee of NATO for their support of this meeting. This is believed to be the first wide ranging NATO ARW in the field of heterogeneous catalysis for 20 years, following a previous venture organised in Sardinia by Basolo and Burwell, of Northwestern University, Illinois, USA [1]. This volume collects the lecture presentations and reports on the lively Panel discussions. The idea for the meeting evolved from a series of International Symposia on Quantum Chemistry and Mechanism in Heterogeneous Catalysis. The first of these was held in Lyon, France in 1986, the second in Krakow, Poland in 1988 and the third in Berkeley, California in 1990. The organising committee of the present meeting was Bernard Bigot, France, Tony Farragher, Netherlands, Richard Joyner, UK, Mme. Danielle Olivier, France, and Rutger van Santen, Netherlands, (Chairman). We wish to thank all members of the committee but in particular Bernard Bigot, who undertook the very extensive work involved in the local organisation with consummate skill and made our stay in Provence a great pleasure. Bernard Bigot's secretary, Mme. Marie-Noelle Coscat and Richard Joyner's secretary, Mrs. Pat Gibbs, also deserve our considerable thanks. There were fifty-four participants from eleven countries.

Now updated-the current state of development of modern surface science Since the publication of the first edition of this book, molecular surface chemistry and catalysis science have developed rapidly and expanded into fields where atomic scale and molecular information were previously not available. This revised edition of Introduction to Surface Chemistry and Catalysis reflects this increase of information in virtually every chapter. It emphasizes the modern concepts of surface chemistry and catalysis uncovered by breakthroughs in molecular-level studies of surfaces over the past three decades while serving as a reference source for data and concepts related to properties of surfaces and interfaces. The book opens with a brief history of the evolution of surface chemistry and reviews the nature of various surfaces and interfaces encountered in everyday life. New research in two crucial areas-nanomaterials and polymer and biopolymer interfaces-is emphasized, while important applications in tribology and catalysis, producing chemicals and fuels with high turnover and selectivity, are addressed. The basic concepts surrounding various properties of surfaces such as structure, thermodynamics, dynamics, electrical properties, and surface chemical bonds are presented. The techniques of atomic and molecular scale studies of surfaces are listed with references to up-to-date review papers. For advanced readers, this book covers recent developments in in-situ surface analysis such as high- pressure scanning tunneling microscopy, ambient pressure X-ray photoelectron spectroscopy, and sum frequency generation vibrational spectroscopy (SFG). Tables listing surface structures and data summarizing the kinetics of catalytic reactions over metal surfaces are also included. New to this edition: A discussion of new physical and chemical properties of nanoparticles Ways to utilize new surface science techniques to study properties of polymers, reaction intermediates, and mobility of atoms and molecules at surfaces Molecular-level studies on the origin of the selectivity for several catalytic reactions A microscopic understanding of mechanical properties of surfaces Updated tables of experimental data A new chapter on "soft" surfaces, polymers, and biointerfaces Introduction to Surface Chemistry and Catalysis serves as a textbook for undergraduate and graduate students taking advanced courses in physics, chemistry, engineering, and materials science, as well as researchers in surface science, catalysis science, and their applications.