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.

Theoretical Aspects of Heterogeneous Catalysis PDF

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