METAL-SURFACE REACTION ENERGETICS - THEORY & APPLICATIONS TO HETEROGENEOUS CATALYSIS, CHEMISORPTION & SURFACE DIFFUSION

This book summarizes the major developments in the theory of reaction energetics on metal surfaces and its applications to technically important phenomena. Reaction Energies on Metal Surfaces focuses on the ways of calculating the heats of adsorption and reaction activation barriers and how these energetics determine the diffusion of adsorbed species and their chemical reactivity revealing in dissociation, recombination and disproportionation.
Active researchers in the field provide a thorough coverage of the subject providing both theorists and experimentalists with a mutual understanding of the many diverse phenomena and techniques which are so critical for the steady progress of this field.

Preface

Contributors

1. Cluster Modeling of Chemisorption Energetics

Per E. M. Siegbahn and Ulf Wahlgren

I. Introduction

II. The Cluster Model: Use of One-Electron Effective Core Potentials

III.Energy Decomposition of the Surface Chemical Bond

IV. Cluster Convergence

V. Atomic Chemisorption: Examples

VI. Molecular Chemisorption: Examples

VII. Chemical Reactions: Examples

VIII. Conclusions

References

2. Thermochemical Methods for Reaction Energetics on Metal Surfaces

Jay B. Benziger

I. Introduction

II. Thermodynamics of Adsorption and Reaction

III. Estimation of Surface Bond Energies

IV. Enthalpies of Formation of Adsorbed Molecular Species

V. Thermodynamic Constraints for Surface Reactions

VI. Activation Barriers for Surface Reactions

VII. Conclusions

References

3. Surface Diffusion of Atomic and Molecular Adsorbates

Roger C. Baetzold

I. Introduction

II. Experimental Diffusion Data

III. Models Useful at Low Coverage

IV. Models Treating Interactions between Adsorbate Species

V. Summary

References

4. Disssociative Chemisorption of Diatomic Molecules

David Halstead and Stephen Holloway

I. Introduction

II. Dissociative Adsorption of Hydrogen: Rotation, Vibration and Diffraction

III. Diffraction of H_2 from Reactive Metal Surfaces

IV. Vibrational Effects and Barrier Topology in H_2 Dissociation

V. Summary

References

5. Relationship of Reaction Energetics to the Mechanism and Kinetics of Heterogeneously Catalyzed Reactions

Alexis T. Bell

I. Introduction

II. Calculations of Reaction Energetics

III. Bond Order Conservation-Morse Potential Approach

IV. Use of Reaction Energetics in Defining Reaction Mechanisms

V. Relationship of Reaction Energetics to Reaction Dynamics

VI. Conclusions

References

Index