Modeling and Simulation of Heterogeneous Catalytic Reactions

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