Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis

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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.