Theoretical Aspects of Heterogeneous Catalysis (Van Nostrand Reinhold Electrical/Computer Science and Engineering Series)

Catalysis involves just about every field of scientific study. This means that a multidisciplinary approach is needed in catalytic studies. Catalysis involves breaking and forming new bonds and this requires an under standing of either adsorption by bonding to an extended structures or bonding in a coordination sphere. Any understanding of catalytic action must necessarily involve an understanding of this bonding. Even 200 years ago scientists were aware that a properly treated mate rial, such as charcoal, could adsorb an enormous quantity of gas. In 1812, de Sassasure (English translation, Annal Philosophy, 6, 241 (1815{raquo} pro posed that the ability of a material to increase the rate of chemical reac tion was due to adsorption of the material in the fine structure of the solid so that the concentrations of the reactants were significantly increased, and this increase in concentration led to an increase in reaction rate. During the 1800s, little advance was made in the understanding of adsorp tion Front Matter....Pages i-xv A Theoretical View and Approach to the Physics and Chemistry of Zeolites and Molecular Sieves....Pages 1-51 Conceptual Background for the Conversion of Hydrocarbons on Heterogeneous Acid Catalysts....Pages 52-109 The Role of Next Nearest Neighbors in Zeolite Acidity and Activity....Pages 110-134 Electronegativity Equalization, Solid-State Chemistry, and Molecular Interactions....Pages 135-159 Quantum-Chemical Studies of Zeolites....Pages 160-205 Theoretical Studies of Transition Metal Sulfide Hydrodesulfurization Catalysts....Pages 206-255 Factors Affecting the Reactivity of Organic Model Compounds in Hydrotreating Reactions....Pages 256-310 Theoretical Investigation of Metal-Support Interactions and Their Influence on Chemisorption....Pages 311-398 Mechanisms and Intermediates of Metal Surface Reactions: Bond-Order Conservation Viewpoint....Pages 399-430 Structure and Electronic Factors in Heterogeneous Catalysis: C≡C, C≡O, and C-H Activation Processes on Metals and Oxides....Pages 431-457 Application of Band-Structure Calculations to Chemisorption....Pages 458-505 Quantum-Chemical Studies of the Acidity and Basicity of Alumina....Pages 506-529 Back Matter....Pages 531-533 Catalysis involves just about every field of scientific study. This means that a multidisciplinary approach is needed in catalytic studies. Catalysis involves breaking and forming new bonds and this requires an underƯ standing of either adsorption by bonding to an extended structures or bonding in a coordination sphere. Any understanding of catalytic action must necessarily involve an understanding of this bonding. Even 200 years ago scientists were aware that a properly treated mateƯ rial, such as charcoal, could adsorb an enormous quantity of gas. In 1812, de Sassasure (English translation, Annal Philosophy, 6, 241 (1815» proƯ posed that the ability of a material to increase the rate of chemical reacƯ tion was due to adsorption of the material in the fine structure of the solid so that the concentrations of the reactants were significantly increased, and this increase in concentration led to an increase in reaction rate. During the 1800s, little advance was made in the understanding of adsorpƯ tion