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

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.

"Overall the book is a good attempt to tackle a research topic that is very current. Indeed the book is up-to-date and there are very recent citations, many of which concern pgm applications in catalysis. In summary the book is a good introduction to the rapidly changing and wide reaching field of multiscale computational research." ( Platinum Metals Review , 2012)

"Overall the book is a good attempt to tackle a research topic that is very current. Indeed the book is up-to-date and there are very recent citations, many of which concern pgm applications in catalysis. In summary the book is a good introduction to the rapidly changing and wide reaching field of multiscale computational research." ( Platinum Metals Review , 2012)