Modeling and simulation of heterogeneous catalytic reactions : from the molecular process to the technical system

Preface MODELING CATALYTIC REACTIONS ON SURFACES WITH DENSITY FUNCTIONAL THEORY Introduction Theoretical Background The Electrocatalytic Oxygen Reduction Reaction on Pt(111) Conclusions DYNAMICS OF REACTIONS AT SURFACES Introduction Theoretical and Computational Foundations of Dynamical Simulations Interpolation of Potential Energy Surfaces Quantum Dynamics of Reactions at Surfaces Nondissociative Molecular Adsorption Dynamics Adsorption Dynamics on Precovered Surfaces Relaxation Dynamics of Dissociated H2 Molecules Electronically Nonadiabatic Reaction Dynamics Conclusions FIRST-PRINCIPLES KINETIC MONTE CARLO SIMULATIONS FOR HETEROGENEOUS CATALYSIS: CONCEPTS, STATUS, AND FRONTIERS Introduction Concepts and Methodology A Showcase Frontiers Conclusions MODELING THE RATE OF HETEROGENEOUS REACTIONS Introduction Modeling the Rates of Chemical Reactions in the Gas Phase Computation of Surface Reaction Rates on a Molecular Basis Models Applicable for Numerical Simulation of Technical Catalytic Reactors Simplifying Complex Kinetic Schemes Summary and Outlook MODELING REACTIONS IN POROUS MEDIA Introduction Modeling Porous Structures and Surface Roughness Diffusion Diffusion and Reaction Pore Structure Optimization: Synthesis Conclusion MODELING POROUS MEDIA TRANSPORT, HETEROGENEOUS THERMAL CHEMISTRY, AND ELECTROCHEMICAL CHARGE TRANSFER Introduction Qualitative Illustration Gas-Phase Conservation Equations Ion and Electron Transport Charge Conservation Thermal Energy Chemical Kinetics Computational Algorithm Button Cell Example Summary and Conclusions EVALUATION OF MODELS FOR HETEROGENEOUS CATALYSIS Introduction Surface and Gas-Phase Diagnostic Methods Evaluation of Hetero/Homogeneous Chemical Reaction Schemes Evaluation of Transport Conclusions COMPUTATIONAL FLUID DYNAMICS OF CATALYTIC REACTORS Introduction Modeling of Reactive Flows Coupling of the Flow Field with Heterogeneous Chemical Reactions Numerical Methods and Computational Tools Reactor Simulations Summary and Outlook PERSPECTIVE OF INDUSTRY ON MODELING CATALYSIS The Industrial Challenge The Dual Approach The Role of Modeling Examples of Modeling and Scale-Up of Industrial Processes Conclusions PERSPECTIVES OF THE AUTOMOTIVE INDUSTRY ON THE MODELING OF EXHAUST GAS AFTERTREATMENT CATALYSTS Introduction Emission Legislation Exhaust Gas Aftertreatment Technologies Modeling of Catalytic Monoliths Modeling of Diesel Particulate Filters Selective Catalytic Reduction by NH3 (Urea-SCR) Modeling Diesel Oxidation Catalyst, Three-Way Catalyst, and NOx Storage and Reduction Catalyst Modeling Modeling Catalytic Effects in Diesel Particulate Filters Determination of Global Kinetic Parameters Challenges for Global Kinetic Models System Modeling of Combined Exhaust Aftertreatment Systems Conclusion