Modeling and Simulation of Heterogeneous Catalytic Reactions

From the Molecular Process to the Technical System
1. Auflage 2011
ISBN: 978-3-527-32120-9
Verlag: Wiley VCH Verlag GmbH

Buch, Englisch, 354 Seiten, Format (B × H): 182 mm x 252 mm, Gewicht: 859 g

The 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.

Written by well-known and international authors, Modeling and Simulation of Heterogeneous Catalytic Reactions is the first book on this hot topic, comprehensively conveying expert knowledge from surface science to both chemists and engineers. It is a one-stop reference for everyone interested in heterogeneous catalysis.

Autoren/Hrsg.

Deutschmann, Olaf

Fachgebiete

• Technische Wissenschaften Verfahrenstechnik | Chemieingenieurwesen | Biotechnologie Chemische Reaktionstechnik (incl. Katalyse, Elektrolyse)
• Naturwissenschaften Chemie Physikalische Chemie Chemische Reaktionen, Katalyse
• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik
• Naturwissenschaften Physik Angewandte Physik Chemische Physik
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie

Inhaltsverzeichnis

Modeling catalytic reactions on surfaces by Density Functional Theory
Dynamics of surface reactions (DFT)
Kinetic Monte Carlo Simulation
Molecular Dynamics Simulation of surface reactions
Reaction and Transport in Porous Media
Modeling gaseous reactive flows (transport and chemistry)
Modeling surface reactions
Evaluation of models for catalytic reactors
CFD simulation of catalytic reactors
Modeling the interactions of transport, chemistry, electrochemistry in solid-oxide fuel cells (SOFC)
Modeling charge transfer reactions in fuel cells
Perspective on modeling catalysis from the experimental surface science community
Perspective on modeling of catalysis from (experimental) chemical engineering
Perspective on modeling of catalysis from industry

Über Autor(innen)

Deutschmann, Olaf
Olaf Deutschmann is Professor at the Institute for Chemical Technology and Polymer Chemistry in Karlsruhe, Germany. He is recipient of the DECHEMA Award of the Max Buchner Research Foundation and of the Hermann-Oberth-Medal in Silver. Chemicals and materials synthesis and reduction of pollutant emissions by heterogeneous reactions are his main research interests.