Quantum Chemical Calculations of Surfaces and Interfaces of Materials

This interdisciplinary book focuses on the applications of quantum chemical theory for the calculations of chemical and physical properties of surfaces and interfaces of materials. This book brings together theoretical chemists and experimental material scientists to share experience on how valuable information on the structure of solid surfaces, their reactivity and selectivity in different chemical processes, as well as electronic and spectral properties can be complemented by means of theoretical treatment in order to predict experimental results. A special emphasis is put on the use of density functional theory and related methods, within different approximations (local density and general gradient approximations), with variable basis sets, cluster and periodic models, static and dynamic calculations. The materials considered range from relatively simple metal and graphite surfaces to confined geometries such as zeolite cages and carbon nanotubes, with their present and future practical applications in adsorption, heterogeneous catalysis, emission control, fuel cells, semiconductors, sensors, among others. This book contains 17 state-of-the-art review chapters written by world’s leading authorities in the field. The book is intended for audience working in the fields of molecular modeling, quantum chemistry, inorganic and organic chemistry, chemical reactivity, adsorption, catalysis, surface science, materials science, and nanotechnology.