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. ÍNDICE: 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) chemicalengineering Perspective on modeling of catalysis from industry
- ISBN: 978-3-527-32120-9
- Editorial: Wiley-VCH
- Encuadernacion: Cartoné
- Páginas: 396
- Fecha Publicación: 23/11/2011
- Nº Volúmenes: 1
- Idioma: Inglés