Heterogeneous catalysis is a fascinating and complex subject of utmost
importance in the present day. Its immense technological and economical
importance and the inherent complexity of the catalytic phenomena have
stimulated theoretical and experimental studies by a broad spectrum of
scientists, including chemists, physicists, chemical engineers, and
material scientists. Computational and theoretical techniques are now
having a major impact in this field. This book aims to illustrate and
discuss the subject of heterogeneous catalysis and to show the current
capabilities of the theoretical and computational methods for studying
the various steps (diffusion, adsorption, chemical reaction) of
heterogeneous catalytic process involving zeolites, metal oxides, and
transition metal surfaces. The book covers:
- the use of techniques of computational chemistry to simulate zeolites,
metallic and bimetallic surfaces, and oxide-supported metals;
- the impact of simulation methods on the understanding of the diffusion
and adsorption of molecules and cations within the pores of zeolites,
and also on the adsorption of molecules on metal and metal-oxide
surfaces; and
- the applications of quantum-mechanical methods to the study of the
reaction mechanism and pathways of the adsorbed molecules.
This book is recommended primarily to scientists and graduate students
conducting research in the fields of heterogeneous catalysis and surface
science. It will also be valuable to advanced undergraduate students
wishing to become acquainted with the latest developments in these
exciting fields of research, and to experimentalists seeking theoretical
support for interpreting their results.
