Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis

The development of "high-tech" materials in contemporary industries is deeply related to a detailed understanding of specific surface properties of catalysts which make particular reactions possible. But this understanding presupposes that there exists a body of theory capable of explaining situations not easily accessible to experimental methods and of relating experimental findings among themselves and with theoretical constructs. For these reasons, theoretical developments in surface physics and surface chemistry of transition metal compounds have been of paramount importance in promoting progress in catalysis, electronic devices, corrosion, etc. Although a great variety of spectroscopic methods for analyzing solids and surfaces at molecular scale have been introduced in recent years, nevertheless, many questions about the adsorption sites and intermediates, the effect of promoters, the poisoning of active sites, the nature of segregation of impurities, the process of surface reconstruction, the mechanisms of reactions, etc. have remained unanswered simply because of the great complexity of surface phenomena. It is in this sense that quantum mechanical method- combined with experimental data - may shed some light on the microscopic properties of new surface materials.

Klappentext

Theoretical developments in the surface physics and chemistry of transition metal compounds can be of paramount importance in catalysis, electronic devices, corrosion, etc. in this book, a unified survey of the most important methods in theoretical chemistry applied to reactions and processes that occur on transition metal surfaces is presented together with a discussion of their advantages and limitations. Theoretical modelling of chemisorption, diffusion, desorption, effect of promoters, formation of absorbed intermediates, surface reconstruction, segregation of impurities, etc, are reviewed. This book will be a valuable source of reference material for researchers as well as an ideal text for graduate students following courses on theoretical and computational chemistry related to catalysis and surface chemistry and physics.

Inhalt
Ch. 1. A Generalized Valence Bond View of Chemisorption and Reactions on Transition Metal Surfaces.- Ch. 2. A Cluster Model for Reactions on Transition Metal Surfaces.- Ch. 3. Interaction op Transition Metal Clusters with Atoms, Molecules and Surfaces.- Ch. 4. Density Functional Theory in the Context of Local-Scaling Transformations and Its Prospects for Applications in Catalysis.- Ch. 5. Model Hamiltonian Approach to Adsorption Theory.- Ch. 6. Application of Mindo to Adsorption and Catalysis.- Ch. 7. Semiempirical Quantum-Chemical Studies of Catalysts with Transition Metals: Eht and Related Approaches.- Ch. Reaction Energetics on Transition Metal Surfaces: A Bond-Order Conservation Approach.- Ch. 9. Quantum Mechanical Calculations of Chemical Interactions Oon Transition Metal Surfaces.