Modeling and Simulation of Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System

Content:
Chapter 1 Modeling Catalytic Reactions on Surfaces with Density Functional Theory (pages 1–38): John A. Keith, Josef Anton, Payam Kaghazchi and Timo Jacob
Chapter 2 Dynamics of Reactions at Surfaces (pages 39–70): Axel Gro?
Chapter 3 First?Principles Kinetic Monte Carlo Simulations for Heterogeneous Catalysis: Concepts, Status, and Frontiers (pages 71–111): Karsten Reuter
Chapter 4 Modeling the Rate of Heterogeneous Reactions (pages 113–148): Lothar Kunz, Lubow Maier, Steffen Tischer and Prof. Dr. Olaf Deutschmann
Chapter 5 Modeling Reactions in Porous Media (pages 149–186): Frerich J. Keil
Chapter 6 Modeling Porous Media Transport, Heterogeneous Thermal Chemistry, and Electrochemical Charge Transfer (pages 187–219): Robert J. Kee and Huayang Zhu
Chapter 7 Evaluation of Models for Heterogeneous Catalysis (pages 221–250): John Mantzaras
Chapter 8 Computational Fluid Dynamics of Catalytic Reactors (pages 251–282): Vinod M. Janardhanan and Prof. Dr. Olaf Deutschmann
Chapter 9 Perspective of Industry on Modeling Catalysis (pages 283–301): Jens R. Rostrup?Nielsen
Chapter 10 Perspectives of the Automotive Industry on the Modeling of Exhaust Gas Aftertreatment Catalysts (pages 303–343): Daniel Chatterjee, Volker Schmei?er, Marcus Frey and Michel Weibel