Theoretical Aspects of Heterogeneous Catalysis

1 A Theoretical View and Approach to the Physics and Chemistry of Zeolites and Molecular Sieves.- Quantum Mechanical Description of Al-Site-Related Properties in Zeolites.- Statistical Mechanics and Molecular Dynamics Simulations Applied to a Water-Ferrierite System.- 2 Conceptual Background for the Conversion of Hydrocarbons on Heterogeneous Acid Catalysts.- Nomenclature and Representation of Alkylcarbenium and Alkylcarbonium Ions Relevant to Alkane Conversion.- Relative Stabilities of Alkylcarbenium and Alkylcarbonium Ions.- Rearrangements of Acyclic Alkylcarbenium Ions in Superacids.- Alkylcarbenium Ions on the Surface of Heterogeneous Catalysts.- Carbocation Chemistry and Bifunctional Conversion of Short-Chain Alkanes.- Carbocation Chemistry and Bifunctional Conversion of Long-Chain Alkanes.- General Conclusions.- 3 The Role of Next Nearest Neighbors in Zeolite Acidity and Activity.- The Aluminosilicate Active Site.- Buffered Behavior and Zeolite Structure.- Stability Criteria and the Next-Nearest-Neighbor Model.- Paraffin Cracking Activity.- Cumene Cracking Activity.- Summary and Conclusions.- 4 Electronegativity Equalization, Solid-State Chemistry, and Molecular Interactions.- Electronegativity of an Atom in a Molecule.- Explicit Expression for the Effective Electronegativity.- The Electronegativity Equalization Method (EEM).- The Solid State.- Molecular Interactions.- Framework: Intrinsic Properties.- Framework: Molecular Interactions.- Brønsted Acidity: Intrinsic Properties.- Brønsted Acidity: Molecular Interactions.- The Active Site.- 5 Quantum-Chemical Studies of Zeolites.- Zeolite Models and Quantum-Chemical Methods.- Zeolite Properties.- Interaction of Zeolite Sites with Molecules.- Conclusions.- 6 Theoretical Studies of Transition Metal SulfideHydrodesulfurization Catalysts Suzanne Harris.- Periodic Trends in the HDS Activity of Simple TMS.- Promoted TMS Catalysts.- Electronic Structure of the Simple and Promoted TMS.- Structural Effects in Layered

This is a useful, well written nicely produced book that covers literature published up to two or three years ago. Unfortunately it does not have a good index, but it does much to bridge theoretical developments and the more practical aspects of catalysis. Most practising catalytic scientists will find more than one section of interest - it is a volume that should be in the libraries of academic and industrial centres concerned with catalysis.