Modeling and Simulation of Heterogeneous Catalytic Reactions

16The first and only book on this hot topic conveys expert knowledge from surface science to both chemists and engineers interested in heterogeneous catalysis. The well-known and international authors comprehensively present all aspects, including DFT calculations, Monte Carlo simulations, reactions in porous media, simulation of catalytic reactors and much more. A one-stop reference for theoretical, catalytic and physical chemists, materials scientists, chemical engineers, and chemists in industry. The Nobel Prize topic 2007, heterogeneous reactions are often characterized by a complex interaction of transport and chemical kinetics; their chemistry may include gas phase as well as surface chemistry. In order to better understand and develop more efficient reaction types, computational modeling and simulation have become a reliable tool in modern chemistry.This first book on the topic conveys expert knowledge from surface science to both chemists and engineers interested in heterog16eneous catalysis. The well-known and international authors comprehensively present all aspects, including DFT calculations, Monte Carlo simulations, reactions in porous media, simulation of catalytic reactors and much more.The result is a one-stop reference for theoretical, catalytic and physical chemists, materials scientists, chemical engineers, and chemists in industry.04Modeling catalytic reactions on surfaces by Density Functional TheoryDynamics of surface reactions (DFT)Kinetic Monte Carlo SimulationMolecular Dynamics Simulation of surface reactionsReaction and Transport in Porous MediaModeling gaseous reactive flows (transport and chemistry)Modeling surface reactionsEvaluation of models for catalytic reactorsCFD simulation of catalytic reactorsModeling the interactions of transport, chemistry, electrochemistry in solid-oxide fuel cells (SOFC)Modeling charge transfer reactions in fuel cellsPerspective on modeling catalysis from the experimental surface science communityPerspective on modeling of catalysis from (experimental) chemical engineeringPerspective on modeling of catalysis from industry