Heterogeneous catalytic processes computational methods

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 studing the various steps (diffusion, adsoprtion, chemical reaction, etc.) of a heterogeneous catalytic process. 

Research tools and fundamental understanding New catalyst design for effective integration of bio-, homo- and heterogeneous catalysis New approaches to realize one-pot complex multistep reactions Understanding catalytic processes at the interface in nanocomposites New routes for nano-design of complex catalysis, hybrid catalytic materials and reactive thin films New preparation methods to synthesize tailored catalytic surfaces New theoretical and computational predictive tools for catalysis and catalytic reaction engineering... 

With growing data banks of rate constants of elementary steps, it appears that kinetics assisted design of new catalytic processes will accelerate the development of improved catalytic processes. With powerful computational methods of thermodynamic and kinetic parameters, microkinetic analysis has emerged as a mature method to describe existing processes in combustion, polymerization, homogeneous and heterogeneous catalysis. In catalysis, the method is now poised to become one of the tools of catalyst development with the help of surface science, organometallic chemistry, materials science, com-... 

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