Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis

ISBN-13: 9789048141098 / Angielski / Miękka / 2010 / 374 str.

F. Ruette

Opis

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.

Spis treści

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.