Computer-Aided Design of Catalysts

638 Pages·1993·26.979 MB·English

by  Becker, Richard A(Editor)

CONIPUTER- AIDED
DESIGN OF CATAlrYS TS
CHEMICAL INDUSTRIES
A Series of Reference Books and Textbooks
Consulting Editor
HEINZ FIEINEMANN
Berkeley, California
Fluid Catalytic Cracking with Zeolite Catalysts, Paul B. Venuto and
E. Thomas Habib, Jr.
Ethylene: Keystone to the Petrochemical Industry, Ludwig Kniel,
Olaf Winter, and Karl Stork
The Chemistry and Technology of Petroleum, James G. Speight
The Desulfurization of Heavy Oils and Residua, James G . Speight
Catalysis of Organic Reactions, edited by William R. Moser
Acetylene-Based Chemicals from Coal and Other Natural
Resources, Robert J. Tedeschi
Chemically Resistant Masonry, Walter Lee Sheppard, Jr.
Compressors and Expanders: Selection and Application for the
Process Industry, Heinz P. Bloch, Joseph A. Cameron, Frank M.
Danowski, Jr., Ralph James, Jr., Judson S. Swearingen, and
Marilyn E. Weightman
Metering Pumps: Selection and Application, James P. Poynton
Hydrocarbons from Methanol, Clarence D. Chang
Form Flotation: Theory andApplications, Ann N. Clarke and David
J. Wilson
The Chemistry and Technology of Coal, James G. Speight
Pneumatic and Hydraulic Conveying of Solids, 0. A. Williams
Catalyst Manufacture: Laboratory and Commercial Preparations,
Alvin B. Stiles
Characterization of Heterogeneous Catalysts, edited by Francis
Delannay
BASIC Programs for Chemical Engineering Design, James H.
Weber
Catalyst Poisoning, L. Louis Hegedus and Robert W. McCabe
Catalysis of Organic Reactions, edited by John R. Kosak
Adsorption Technology: A Step-b y-Step Approach to Process
Evaluation and Application, edited by Frank L. Slejko
Deactivation and Poisoning of Catalysts, edited by Jacques Oudar
and Henry Wise
Catalysis and Surface Science: Developments in Chemicals from
Methanol, Hydrotreating of Hydrocarbons, Catalyst Preparation,
Monomers and Polymers, Photocatalysis and Photovoltaics, edited
by Heinz Heinemann and Gabor A. Somorjai
Catalysis of Organic Reactions, edited by Robert L. Augustine
Modern Control Techniques for the Processing Industries, T. H.
Tsai, J. W. Lane, and C. S. Lin
Temperature-Programmed Reduction for Solid Materials
Characterriation, Alan Jones and Brian McNichol
Catalytic Cracking: Catalysts, Chemistry, and Kinetics, Bohdan W.
Wojciechowski and Avelino Corma
Chemical Reaction and Reactor Engineering, edited by J. J.
Carberry and A. Varma
Filtration: Principles and Practices: Second Edition, edited by
Michael J. Matteson and Clyde Orr
Corrosion Mechanisms, edited by Florian Mansfeld
Catalysis and Surface Properties of Liquid Metals and Alloys,
Yoshisada Ogino
Catalyst Deactivation, edited by Eugene E. Petersen and Alexis T.
Bell
Hydrogen Effects in Catalysis: Fundamentals and Practical
Applications, edited by Zoltan Padl and P. G. Menon
Flow Management for Engineers and Scientists, Nicholas P.
Cheremisinoff and Paul N. Cheremisinoff
Catalysis of Organic Reactions, edited by Paul N. Rylander, Harold
Greenfield, and Robert L. Augustine
Powder and Bulk Solids Handling Processes: Instrumentation and
Control, Koichi linoya, Hiroaki Masuda, and Kinnosuke Watanabe
Reverse Osmosis Technology: Applications for High-Purity-W ater
Production, edited by Bipin S. Parekh
Shape Selective Catalysis in Industrial Applications, N. Y. Chen,
William E. Garwood, and Frank G. Dwyer
Alpha Olefins Applications Handbook, edited by George R. Lappin
and Joseph L. Sauer
Process Modeling and Control in Chemical lndustries, edited by
Kaddour Najim
Clathrate Hydrates of Natural Gases, E. Dendy Sloan, Jr.
Catalysis of Organic Reactions, edited by Dale W. Blackburn
Fuel Science and Technology Handbook, edited by James G.
Speight
Octane-Enhancing Zeolitic FCC Catalysts, Julius Scherzer
Oxygen in Catalysis, Adam Bielafiski and Jerzy Haber
The Chemistry and Technology of Petroleum: Second Edition,
Revised and Expanded, James G. Speight
45. Industrial Drying Equipment: Selection and Application, C. M .
van't Land
46. Novel Production Methods for Ethylene, Light Hydrocarbons, and
Aromatics, edited by Lyle F. Albright, Billy L. Crynes, and Siegfried
Nowak
47. Catalysis of Organic Reactions, edited by William E. Pascoe
48. Synthetic Lubricants and High-Performance Functional Fluids,
edited by Ronald L. Shubkin
49. Acetic Acid and Its Derivatives, edited by Victor H. Agreda and
Joseph R. Zoeller
50. Properties and Applications of Perovskite-Type Oxides, edited by
L. G. Tejuca and J. L. G. Fierro
51. Computer-Aided Design of Catalysts, edited by E. Robert Becker
and Carmo J. Pereira
ADDITIONAL VOLUMES IN PREPARATION
Models for Thermodynamic and Phase Equilibria Calculations,
edited by Stanley I. Sandler
Composition and Analysis of Heavy Petroleum Fractions, Klaus H .
Altgelt and M. M. Boduszynski
Catalysis of Organic Reactions, edited by John Kosak and Thomas
A. Johnson
edited by
E. Robert Becker
Environex, Inc.
Wayne, Pennsylvania
Carmo J. Pereira
W. R. Grace & Company
Columbia, Maryland
Marcel Dekker, Inc. New York*Basel* Hong Kong
Library of Congress Cataloging-in-Publication Data
Computer-aided design of catalysts / edited by E. Robert Becker, Carmo
J. Pereira.
p. cm. — (Chemical industries ; 51)
Includes bibliographical references and index.
ISBN; 0-8247-9003-0 (acid free)
1. Catalysts. 2. Computer-aided design. I. Becker, E. Robert.
II. Pereira, Carmo Joseph. III. Series: Chemical
industries ; v. 51.
TP159.C3C66 1993
660'.2995—dc20 93-19302
CIP
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Current printing (last digit):
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PRINTED IN THE UNITED STATES OF AMERICA
Preface
The tools and insights required for the design of catalysts have come a long
way in the past fifty years. The pioneering calculations relating the inter-
actions of mass transport and chemical reaction led the way and have
withstood the test of time. The pioneers could not have imagined the powers
of modern surface science and computing which allow the examination of
the many facets of catalytic reactions. The advances of surface science have
allowed a closer and more detailed inspection of catalytic surfaces, their
chemistry, their morphology, and their electronic behavior. At the same
time computing power has grown exponentially. The power of a 1960s
university computing center now fits comfortably on a desk.
The complex relationships between molecular phenomena on a catalyst
surface and the output from a chemical reactor can only be quantified by
mathematical models. These models form the bridge that relate the chem-
ical and physical processes and properties on the microscopic scale to the
behavior of a macroscopic system like a reactor. Models range from those
describing the movement of single molecules on a surface to those that
describe the behavior of a catalytic reactor. For many, these models isolate
specific interactions of selected aspects of the spectrum from molecular
motion to reactor engineering.
The industrial practitioner needs the tools to understand the importance
and influence of a large number of variables in choosing a catalyst for a
specific objective. Computer-aided design of catalysts has matured from
theory to practice in real industrial applications. First applied successfully
Mi
iv Preface
to petrochemical applications and then to catalytic emission control, computer-
aided catalyst design has great utility in providing cost-effective catalyst
development. The first systematic discussion of this topic was the subject
of a 1984 symposium on reaction engineering for catalyst design, later
published in a book, Catalyst Design (Wiley), edited by L. L. Hegedus.
Our purpose in assembling the chapters from experts in the field of
chemical reaction engineering is to illustrate the key role that modeling
plays in the development of new catalysts for a variety of commercially
important applications. These chapters provide an update to recent ad-
vances in the development of computing tools as well as a perspective to
past accomplishments. We have aimed to cover the molecular aspects through
reactor modeling with the purpose of providing insights into the require-
ments of catalysts properties.
We invite and encourage the practitioners of catalyst science and reaction
engineering to apply and refine the techniques illustrated in this book. At
the same time we wish to encourage our academic colleagues to further
develop the tools that make the practice of catalyst design attractive to
practitioners.
As practitioners of reaction engineering and catalyst design, we dedicate
this book to our teachers, mentors, and colleagues who have inspired and
encouraged us through the years. Finally, we express our sincere thanks
to our fellow authors for their support and their contributions.
E. Robert Becker
Carmo J. Pereira
Contents
Preface Hi
Contributors vii
1. Introduction 1
E. Robert Becker and Carmo J. Pereira
2. Microkinetic Analysis and Catalytic Reaction Synthesis for
Methane Partial Oxidation 9
Ma.-Guadalupe Cdrdenas-Galindo, Luis M. Aparicio,
Dale F. Rudd, and James A. Dumesic
3. Catalyst-Based Descriptions of Catalytic Cracking Chemistry 31
David T. Allen, Pradeep Marathe, and Robert Harding
4. Molecular Simulation of Kinetic Interactions in Complex
Mixtures 55
Matthew Neurock, Scott M. Stark, and Michael T. Klein
5. Simulation Techniques for the Characterization of Structural
and Transport Properties of Catalyst Pellets 89
Sebastian C. Reyes and Enrique Iglesia
6. Optimal Distribution of Catalyst in Pellets 137
Asterios Gavriilidis, Arvind Varma, and Massimo Morbidelli