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This practical guide describes the basic computational
methodologies for catalysis and materials science at an
introductory level, presenting the methods with relevant
applications, such as spectroscopic properties, chemical reactivity
and transport properties of catalytically interesting materials.
Edited and authored by internationally recognized scientists, the
text provides examples that may be considered and followed as
state-of-the art.
Microporous materials, including both zeolites and
aluminophosphates are amongst the most fascinating classes of
materials, with wide ranging important applications in catalysis,
gas separation and ion exchange. The breadth of the field has,
moreover, been extended in the last ten years by the discovery of
the versatile and exciting ranges of mesoporous materials.
Computational methods have a long and successful history of
application in solid state and materials science, where they are
indeed established tools in modelling structural and dynamic
properties of the bulk and surfaces of solids; and where they are
playing an increasingly important role in understanding reactivity.
Their application to zeolite science developed strongly in the
1980's, with the initial successes in modelling structure and
sorption, and with emerging capability in quantum mechanical
methods. The field was reviewed over ten years, since then there
have been major developments in techniques and of course the power
of the available hardware, which have promoted a whole range of new
applications to real complex problems in the science of microporous
materials. This book aims to summarise and illustrate the current
capabilities of atomistic computer modelling methods in this
growing field.
- Details advances in the rapidly expanding field of microporous
materials.
- Summarises key current techniques in this type of
modelling.
- Illustrates the current capabilities of atomistic computer
modelling methods.
Written by one of the world's leading experts on the topic, this
advanced textbook is the perfect introduction for newcomers to this
exciting field. Concise and clear, the text focuses on such key
aspects as kinetics, reaction mechanism and surface reactivity,
concentrating on the essentials. The author also covers various
catalytic systems, catalysis by design, and
activation-deactivation. A website with supplementary material
offers additional figures, original material and references.
to the Fundamental and Applied Catalysis Series Catalysis is
important academically and industrially. It plays an essential role
in the manufacture of a wide range of products, from gasoline and
plastics to fertilizers and herbicides, which would otherwise be
unobtainable or prohibitively expensive. There are few chemical-or
oil-based material items in modem society that do not depend in
some way on a catalytic stage in their manufacture. Apart from manu
facturing processes, catalysis is finding other important and
ever-increasing uses; for example, successful applications of
catalysis in the control of pollution and its use in environmental
control are certain to increase in the future. The commercial
importance of catalysis and the diverse intellectual challenges of
catalytic phenomena have stimulated study by a broad spectrum of
scientists, including chemists, physicists, chemical engineers, and
material scientists. Increas ing research activity over the years
has brought deeper levels of understanding, and these have been
associated with a continually growing amount of published material.
As recently as sixty years ago, Rideal and Taylor could still treat
the subject comprehensively in a single volume, but by the 1950s
Emmett required six volumes, and no conventional multivolume text
could now cover the whole of catalysis in any depth. In view of
this situation, we felt there was a need for a collection of
monographs, each one of which would deal at an advanced level with
a selected topic, so as to build a catalysis reference library.
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.
Present day heterogeneous catalysis is rapidly being transformed
from a technical art into a science-based technology. A major
contribution to this important change is the advance of surface
spectroscopic techniques able to characterize the complex surfaces
of the heterogeneous catalytic system. The Advanced Study Institute
(on which the current proceedings is based) has as its primary aim
the bringing together of a variety of lecturers, outstanding in
those fields of experience, to enable a broad coverage of different
relevant approaches. Not only catalyst characterization but also
catalytic reactivity had to be covered in order to relate catalyst
properties with catalyst performance. Since modern catalysis
relates catalytic performance to microscopic molecular catalyst
features, theoretical electronic aspects also had to be included.
The Advanced Study Institute had a unique feature in that it
brought together physicists, catalytic chemists and chemical
engineers whom rarely directly interact. From physics especially
new experimental possibilities of beams were emphasized. At present
it is possible to obtain very detailed information on model
catalysts, whilst the applications to practical catalysts are
gaining rapidly in sophistication. Apart from the plenary lectures,
the Institute included "hot topics" to highlight special
developments and offered participants the opportunity to present
contributed papers (either orally or as a poster). These
contributions formed an integral part of the summer school and
significantly enhanced the interaction between participants.
Inclusion of the hot topics and contributed papers in these
proceedings give them an added topical value.
Hydrotreating catalysis with transition metal sulphides is one of
the most important areas of industrial heterogeneous catalysis. The
present book deals with the chemical and catalytic aspects of
transition metal sulphides, focusing on their use in hydrotreating
catalysis. The book?'s 12 chapters present reviews of solid-state,
coordination and organometallic chemistry, surface science and
spectroscopic studies, quantum chemical calculations, catalytic
studies with model and real catalysts, as well as refinery
processes. A presentation of state-of-the-art background to
pertinent work in the field. Can be used as an introduction to the
chemical and catalytic properties of transition metal sulphides as
well as an advanced level reference.
Hydrotreating catalysis with transition metal sulphides is one of
the most important areas of industrial heterogeneous catalysis. The
present book deals with the chemical and catalytic aspects of
transition metal sulphides, focusing on their use in hydrotreating
catalysis. The book?'s 12 chapters present reviews of solid-state,
coordination and organometallic chemistry, surface science and
spectroscopic studies, quantum chemical calculations, catalytic
studies with model and real catalysts, as well as refinery
processes. A presentation of state-of-the-art background to
pertinent work in the field. Can be used as an introduction to the
chemical and catalytic properties of transition metal sulphides as
well as an advanced level reference.
to the Fundamental and Applied Catalysis Series Catalysis is
important academically and industrially. It plays an essential role
in the manufacture of a wide range of products, from gasoline and
plastics to fertilizers and herbicides, which would otherwise be
unobtainable or prohibitively expensive. There are few chemical-or
oil-based material items in modem society that do not depend in
some way on a catalytic stage in their manufacture. Apart from manu
facturing processes, catalysis is finding other important and
ever-increasing uses; for example, successful applications of
catalysis in the control of pollution and its use in environmental
control are certain to increase in the future. The commercial
importance of catalysis and the diverse intellectual challenges of
catalytic phenomena have stimulated study by a broad spectrum of
scientists, including chemists, physicists, chemical engineers, and
material scientists. Increas ing research activity over the years
has brought deeper levels of understanding, and these have been
associated with a continually growing amount of published material.
As recently as sixty years ago, Rideal and Taylor could still treat
the subject comprehensively in a single volume, but by the 1950s
Emmett required six volumes, and no conventional multivolume text
could now cover the whole of catalysis in any depth. In view of
this situation, we felt there was a need for a collection of
monographs, each one of which would deal at an advanced level with
a selected topic, so as to build a catalysis reference library."
The Elementary Reaction Steps in Heterogeneous Catalysis was
studies during the first week in November, 1992, by no fewer than
54 participants, drawn from 11 countries, with both industrial and
academic backgrounds. The five sessions reported in the book cover:
Catalytic reactivity; Surface science studies in catalysis; In situ
methods in catalysis; The contribution of theory to catalytic
understanding; and Chemical kinetics and chemical engineering. The
book ends with Summary lectures, a list of contributors, and an
index.
This book concentrates on industrially relevant reactions which are
catalyzed by heterogeneous and homogeneous catalysts. Homogeneous
catalysis by metal complexes is treated jointly with heterogeneous
catalysis using metallic and non-metallic solids. In both areas the
high degree of sophistication of spectroscopic techniques and
theoretical modelling has led to an enormous increase in our
understanding at the molecular level. This holds for the kinetics
of the reactions and the reactivities of the catalysts, as well as
for the syntheses of the catalytic materials. The development of
catalysis science since the first edition of this book has
necessitated a thorough revision, including special chapters on
biocatalysis, catalyst characterization and adsorption methods. The
multidisciplinary nature of catalysis is reflected in the choice of
a novel combination of basic disciplines which will be refreshing
and inspiring to readers.
This book concentrates on industrially relevant reactions which are
catalyzed by heterogeneous and homogeneous catalysts. Homogeneous
catalysis by metal complexes is treated jointly with heterogeneous
catalysis using metallic and non-metallic solids. In both areas the
high degree of sophistication of spectroscopic techniques and
theoretical modelling has led to an enormous increase in our
understanding at the molecular level. This holds for the kinetics
of the reactions and the reactivities of the catalysts, as well as
for the syntheses of the catalytic materials. The development of
catalysis science since the first edition of this book has
necessitated a thorough revision, including special chapters on
biocatalysis, catalyst characterization and adsorption methods. The
multidisciplinary nature of catalysis is reflected in the choice of
a novel combination of basic disciplines which will be refreshing
and inspiring to readers.
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