Author | Moffat, John B. author |
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Title | Theoretical Aspects of Heterogeneous Catalysis [electronic resource] / by John B. Moffat |
Imprint | Dordrecht : Springer Netherlands, 1990 |
Connect to | http://dx.doi.org/10.1007/978-94-010-9882-3 |
Descript | XVI, 616 p. 48 illus. online resource |
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 -- Brรธnsted Acidity: Intrinsic Properties -- Brรธnsted 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 Sulfide Hydrodesulfurization 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 TMS -- Active Site Theory -- Conclusions -- 7 Factors Affecting the Reactivity of Organic Model Compounds in Hydrotreating Reactions -- General Features -- Reactivity of Aromatic Molecules -- Reactivity of Saturated Molecules -- Theoretical Modeling of the Reactivity -- Conclusions -- 8 Theoretical Investigation of Metal-Support Interactions and Their Influence on Chemisorption -- Experimental Investigations of Geometric Structures and Electronic Properties of Metal-Support Systems: Support Influence on Adsorbates -- The Support Influence on Chemisorption -- Surface Modeling and Computational Methods -- Metal-Support Interfaces and Support Influence on Chemisorption: Recent Theoretical Results -- Conclusions -- Note Added in Proof -- 9 Mechanisms and Intermediates of Metal Surface Reactions: Bond-Order Conservation Viewpoint -- The BOC-MP Model of Chemisorption -- Mapping of Surface Reactions -- Concluding Remarks -- 10 Structure and Electronic Factors in Heterogeneous Catalysis: C?C, C?O, and CโH Activation Processes on Metals and Oxides -- Atom Superposition and Electron Delocalization Molecular Orbital (ASED-MO) Approach -- Studies in Bond Activation -- Acetylene Bonding to Transition Metals: Structure and Electronic Effects -- CO Binding to Transition Metal Surfaces: A New Interaction -- CO Binding to ZnO and Surface Ion Relaxations -- CH Activation in Alkanes and Alkenes -- Conclusions -- 11 Application of Band-Structure Calculations to Chemisorption -- Method of Calculation -- Atomic Adsorbates -- Molecular Stereochemistry -- CO Adsorption -- Saturated Hydrocarbons -- Ethylene Adsorption -- Chemisorbed Butadiene -- Concluding Remarks -- 12 Quantum-Chemical Studies of the Acidity and Basicity of Alumina -- Acid-Base Properties of ?-Alumina -- Structure of Acidic and Basic Sites -- Models for Molecular Orbital Calculations of Alumina -- Types of Surface Hydroxyls -- Brรธnsted Acidity -- Basicity -- Lewis Acidity -- Conclusions