Modeling and simulation of heterogeneous catalytic reactions : from the molecular process to the technical system / edited by Olaf Deutschmann.

Format:

Book

Contributor:

Deutschmann, Olaf.

Language:

English

Subjects (All):

Heterogeneous catalysis--Mathematical models.

Heterogeneous catalysis.

Heterogeneous catalysis--Computer simulation.

Physical Description:

1 online resource (372 p.)

Edition:

1st ed.

Place of Publication:

Weinheim : Wiley-VCH, [2012]

Language Note:

English

Summary:

The Nobel Prize in Chemistry 2007 awarded to Gerhard Ertl for his groundbreaking studies in surface chemistry highlighted the importanceof heterogeneous catalysis not only for modern chemical industry but also for environmental protection. Heterogeneous catalysis is seen asone of the key technologies which could solve the challenges associated with the increasing diversification of raw materials and energy sources. It is the decisive step in most chemical industry processes, a major method of reducing pollutant emissions from mobile sources and is present in fuel cells to produce elect

Contents:

Modeling and Simulation of Heterogeneous Catalytic Reactions; Contents; Preface; List of Contributors; 1 Modeling Catalytic Reactions on Surfaces with Density Functional Theory; 1.1 Introduction; 1.2 Theoretical Background; 1.2.1 The Many-Body Problem; 1.2.2 Born-Oppenheimer Approximation; 1.2.3 Wave Function-Based Methods; 1.2.3.1 Hartree-Fock Approximation; 1.2.3.2 Post Hartree-Fock Methods; 1.2.4 Density-Based Methods; 1.2.4.1 The Thomas-Fermi Model; 1.2.4.2 The Hohenberg-Kohn Theorems; 1.2.4.3 The Kohn-Sham Equations; 1.2.4.4 Exchange-Correlation Functionals

1.2.5 Technical Aspects of Modeling Catalytic Reactions1.2.5.1 Geometry Optimizations; 1.2.5.2 Transition-State Optimizations; 1.2.5.3 Vibrational Frequencies; 1.2.5.4 Thermodynamic Treatments of Molecules; 1.2.5.5 Considering Solvation; 1.2.6 Model Representation; 1.2.6.1 Slab/Supercell Approach; 1.2.6.2 Cluster Approach; 1.3 The Electrocatalytic Oxygen Reduction Reaction on Pt(111); 1.3.1 Water Formation from Gaseous O2 and H2; 1.3.1.1 O2 Dissociation; 1.3.1.2 OOH Formation; 1.3.1.3 HOOH Formation; 1.3.2 Simulations Including Water Solvation; 1.3.2.1 Langmuir-Hinshelwood Mechanisms

1.3.2.2 Eley-Rideal Reactions1.3.3 Including Thermodynamical Quantities; 1.3.3.1 Langmuir-Hinshelwood and Eley-Rideal Mechanisms; 1.3.4 Including an Electrode Potential; 1.4 Conclusions; References; 2 Dynamics of Reactions at Surfaces; 2.1 Introduction; 2.2 Theoretical and Computational Foundations of Dynamical Simulations; 2.3 Interpolation of Potential Energy Surfaces; 2.4 Quantum Dynamics of Reactions at Surfaces; 2.5 Nondissociative Molecular Adsorption Dynamics; 2.6 Adsorption Dynamics on Precovered Surfaces; 2.7 Relaxation Dynamics of Dissociated H2 Molecules

2.8 Electronically Nonadiabatic Reaction Dynamics2.9 Conclusions; References; 3 First-Principles Kinetic Monte Carlo Simulations for Heterogeneous Catalysis: Concepts, Status, and Frontiers; 3.1 Introduction; 3.2 Concepts and Methodology; 3.2.1 The Problem of a Rare Event Dynamics; 3.2.2 State-to-State Dynamics and kMC Trajectories; 3.2.3 kMC Algorithms: from Basics to Efficiency; 3.2.4 Transition State Theory; 3.2.5 First-Principles Rate Constants and the Lattice Approximation; 3.3 A Showcase; 3.3.1 Setting up the Model: Lattice, Energetics, and Rate Constant Catalog

3.3.2 Steady-State Surface Structure and Composition3.3.3 Parameter-Free Turnover Frequencies; 3.3.4 Temperature-Programmed Reaction Spectroscopy; 3.4 Frontiers; 3.5 Conclusions; References; 4 Modeling the Rate of Heterogeneous Reactions; 4.1 Introduction; 4.2 Modeling the Rates of Chemical Reactions in the Gas Phase; 4.3 Computation of Surface Reaction Rates on a Molecular Basis; 4.3.1 Kinetic Monte Carlo Simulations; 4.3.2 Extension of MC Simulations to Nanoparticles; 4.3.3 Reaction Rates Derived from MC Simulations; 4.3.4 Particle-Support Interaction and Spillover

4.3.5 Potentials and Limitations of MC Simulations for Derivation of Overall Reaction Rates

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

Description based on online resource; title from PDF title page (ebrary, viewed October 11, 2013).

ISBN:

9783527639885

3527639888

9783527639878

352763987X

9783527639892

3527639896

OCLC:

862828504