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Theoretical heterogeneous catalysis /
The molecular basis of surface chemical reactivity forms the central theme of this book. It is an attempt to survey current understanding about the working of heterogeneous catalysts, emphasizing surface chemical bonding in relation to reaction mechanisms.
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Singapore ; Teaneck, N.J. :
World Scientific,
©1991.
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| Colección: | World scientific lecture and course notes in chemistry ;
v. 5. |
| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- PREFACE; CONTENTS; CHAPTER 1 CONCEPTS IN CATALYSIS; ad 1. CHEMISORPTION; ad 2. REACTIVITY RELATIONSHIP; ad 3. LONG RANGE INTERACTION; ad 4. SURFACE COMPOSITION; 1.1 References; CHAPTER 2 THEORIES OF CHEMISORPTION; 2.1 Introduction.; 2.2 Theoretical Intermezzo 1.; 2.3 Elementary Theory of Chemisorption. One-Dimensional Models.; 2.3.1 ELEMENTARY FREE-ELECTRON GAS MODELS.; 2.3.2 TIGHT-BINDING CALCULATIONS, ALL ATOMS EQUAL; NO HYBRIDIZATION.; 2.3.3 ONE-DIMENSIONAL MODELS, HYBRIDIZATION.; 2.3.3.1 Physical background.; 2.3.3.2 Elementary quantum chemistry of the Shockley surface state.
- 2.4 Theoretical Intermezzo 2. Introduction to the Green's Function Method, Application to One-Dimensional Surfaces. 2.4.1 GREEN'S FUNCTION CALCULATION OF LOCAL DENSITY OF STATES OF OPEN CHAIN.; 2.4.2 THE RESOLVENT METHOD. APPLICATION TO SHOCKLEY SURFACE STATE.; 2.5 Elementary Quantum Chemistry of Chemisorption to Metal Surfaces. Tamm Surface States, Surface Molecule Limit.; 2.5.1 A MODEL FOR THREE-DIMENSIONAL CHEMISORPTION, BETHE LATTICE APPROXIMATION; THE CONCEPT OF GROUP ORBITALS.; 2.6 Theoretical Intermezzo 3. Formal Chemisorption Theory.; 2.6.1 THE EXPRESSIONS FOR THE BOND ENERGY.
- 2.6.2 RELATIONSHIP WITH HOMO-LUMO AND FRONTIER ORBITAL THEORY. 2.6.3 RELATIONSHIP WITH BOND-ORDER CALCULATIONS.; 2.7 The Effect of Electron-Electron Interactions.; 2.7.1 THE UNRESTRICTED VERSUS THE RESTRICTED HARTREE-FOCK APPROXIMATION.; 2.7.2 THE UNRESTRICTED HARTREE-FOCK SOLUTION OF THE NEWNS-ANDERSON CHEMISORPTION MODELl9c'20l.; 2.7.3 THE EFFECTIVE ONE-CENTER ELECTRON-ELECTRON REPULSION INTEGRAL. TIME-DEPENDENT CHARGE FLUCTUATIONS OF THE CHEMISORBED STATE.; 2.7.3.1 The physical picture.; 2.6.0.1 Theoretical Intermezzo 4: tunnel time and electron screening effects. Quantum chemistry of Ueff.
- 2.8 Application of Bethe Lattice Method to CO and H Chemisorption. 2.8.1 THE VALENCE ELECTRON STRUCTURE OF A TRANSITION METAL SURFACE.; 2.8.2 ATOP AND BRIDGE COORDINATION OF CO AND H.; 2.8.3 COORDINATION OF CO TO DIFFERENT FCC. TRANSITION METAL SURFACES; 2.9 Free-Electron Approaches to Chemisorption. Some First-Principle Calculations.; screening-induced charge density.; 2.10 References.; CHAPTER 3 MOLECULAR BASIS OF METAL CATALYSIS; 3.1 Introduction.; 3.2 Trends in Chemisorption.; 3.2.1 ADSORPTION ENERGY AS A FUNCTION OF COVERAGE; SURFACE RECONSTRUCTION.
- 3.3 Quantum Chemistry of Surface Dissociation and Association Reactions. 3.4 Shustorovich's Empirical Approach to Surface Association and Dissociation Reactions.; 3.4.1 THE SHUSTOROVICH BOND ORDER CONSERVATION METHOD.; 3.4.2 DERIVATION OF THE FORMULA FOR THE HEAT OF MOLECULAR ADSORPTION.; 3.4.3 DERIVATION OF THE FORMULA REPRESENTING THE ACTIVATION ENERGYFOR DISSOCIATION OF A CHEMISORBED MOLECULE.; 3.5 Catalysis of Synthesis Gas Conversion.; 3.5.1 GENERAL FEATURES.; 3.5.2 QUANTUM CHEMISTRY OF CO CHEMISORPTION AND DISSOCIATION[32]; 3.5.3 CHr FRAGMENT CHEMISORPTION AND REACTIVITY.