Molecular Heterogeneous Catalysis A Conceptual and Computational Approach
Buku ini diterbitkan tahun 2006 oleh WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim adalah buku edisi Pertama.
Judul: Molecular Heterogeneous Catalysis A Conceptual and Computational Approach
Oleh: Rutger Anthony van Santen, et al
Penerbit: WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Tahun: 2006
Jumlah Halaman: 489 hal.
Penulis:
Prof. Dr. R. A. van Santen
Eindhoven University of Technology
P.O. Box 513
5600 MB Eindhoven
The Netherlands
Prof. Dr. M. Neurock
Dept. of Chemical Engineering
School of Engineering and Applied Science
University of Virginia
Charlottesville
VA 22903-4741
USA
Lingkup Pembahasan:
Buku ini membahas ilmu katalisis heterogen melalui mata fisik kimiawan. Buku ini mengikuti dua benang utama pemikiran seluruh wacana. Termasuk Pendekatan reduksionis di mana kita ikuti kimia dalam hal molekul SD peristiwa yang terjadi pada permukaan katalis, dan di samping itu, pendekatan integratif di mana kita mempertimbangkan munculnya fenomena kinetik dalam katalitik kompleks sistem sebagai jaringan interaktif terdiri dari konstituen atom dan molekul.
Kinetika Catalytic secara intrinsik kompleks karena situs aktif pada katalis harus diregenerasi setelah reaksi setiap siklus. Dalam buku ini, kita mencoba untuk mengikuti SD pembuatan ikatan kimia dan ikatan melanggar proses bersama dengan peristiwa difusi intrinsik. Proses ini terjadi dari skala waktu yang sangat singkat. Ini harus diintegrasikan dengan permukaan rekonstruksi dan organisasi diri fenomena yang memungkinkan sistem untuk meregenerasi dirinya sendiri,tetapi terjadi pada skala waktu lebih lama. Materi yang disajikan di sini didasarkan pada pemahaman saat katalisis seperti berikut terutama dari studi teoritis.
Daftar Isi:
Preface XIII
1 Introduction
1.1 Importance of Catalysis 1
1.2 Molecular Description of Heterogeneous Catalysis 4
1.3 Outline of the Book 8
1.4 Theoretical and Simulation Methods 11
2 Principles of Molecular Heterogeneous Catalysis
2.1 General Introduction 19
2.2 Physical Chemistry of Intrinsic Reaction Rates 27
2.3 The Reactive Surface–Adsorbate Complex and the Influence of the Reaction
Environment 35
2.4 Surface Kinematics 68
2.5 Summary; Concepts in Catalysis 75
Molecular Heterogeneous Catalysis. Rutger Anthony van Santen and Matthew Neurock
3 The Reactivity of Transition-Metal Surfaces
3.1 General Introduction 83
3.2 Quantum Chemistry of the Chemical Bond in Molecules 83
3.3 Chemical Bonding to Transition-Metal Surfaces 89
3.4 Chemisorption of Atoms: Periodic Trends 105
3.5 Elementary Quantum Chemistry of the Surface Chemical Bond 113
3.6 Elementary Reaction Steps on Transition-Metal Surfaces. Trends with Position of a Metal in
the Periodic Table 119
3.7 Organometallic Chemistry of the Hydroformulation Reaction 127
3.8 Activation of CH4, NH3 and H2O 128
3.9 Carbon–Carbon Bond Cleavage and Formation Reactions, a Comparison with CO
Oxidation 138
3.10 Lateral Interactions 143
3.11 Addendum; Hybridization 155
4 Shape Selective-Microporous Catalysts, the Zeolites
4.1 Zeolite Catalysis, an Introduction 161
4.2 Activation of Reactant Molecules 165
4.3 Redox Catalysis 187
4.4 The Zeolite Catalytic Cycle. Adsorption and Catalysis in Zeolites; the Principle of Least Optimum Fit 195
4.5 Adsorption Equilibria and Catalytic Selectivity 205
4.6 Diffusion in Zeolites 207
5 Catalysis by Oxides and Sulfides
5.1 General Introduction 213
5.2 Elementary Theory of Reactivity and Stability of Ionic Surfaces 214
5.3 The Contribution of Covalency to the Ionic Surface Chemical Bond 223
5.4 Medium Effects on Brønsted Acidity 230
5.5 Acidity of Heteropolyacids 234
5.6 Oxidation Catalysis 238
5.7 Heterogeneous Sulfide Catalysts 255
5.8 Summary 262
6 Mechanisms for Aqueous Phase Heterogeneous Catalysis and Electrocatalysis. A
Comparison with Heterogeneous Catalytic Reactions
6.1 General Introduction 267
6.2 The Chemistry of Water on Transition-Metal Surfaces 268
6.3 The Synthesis of Vinyl Acetate via the Acetoxylation of Ethylene 286
6.4 Low-Temperature Ammonia Oxidation 294
6.5 Electrochemical NO Reducton 305
6.6 Electrocatalytic Oxidation of CO 306
6.7 Summary 307
Addendum: The Tafel Slope and Reaction Mechanism in Electrocatalysis 308
7 Mechanisms in Biocatalysis; Relationship with Chemocatalysis
7.1 General Introduction 313
7.2 The Mechanism of Enzyme Action; the Induced Fit Model 315
7.3 ATP-Synthase Mechanism; a Rotating Carousel with Multiple Catalytic Sites 320
7.4 Carbonic Anhydrase 322
7.5 Biomimicking of Enzyme Catalysis 323
7.6 Bio-Electrocatalytic and Chemocatalytic Reduction Reactions 326
7.7 Reduction Catalysis 330
7.8 Enzyme Mechanistic Action Summarized 334
8 Self Organization and Self Assembly of Catalytic Systems
8.1 General Introduction 337
8.2 Self Repair in Chemocatalysis 338
8.3 Synchronization of Reaction Centers 341
8.4 The Physical Chemistry of Self Organization 344
8.5 Size Dependence and Cooperative Behavior 349
8.6 Immunoresponse and Evolutionary Catalysis 351
8.7 Inorganic Self Assembly Processes; Zeolite Synthesis 354
8.8 Evolutionary Computational Methods 358
8.9 Summary 363
9 Heterogeneous Catalysis and the Origin of Life, Biomineralization
9.1 General Introduction 367
9.2 The Origin of Chirality 373
9.3 Artificial Catalytic Chemistry 374
9.4 Control Parameters and the Emergence of Artificial Life 379
9.5 Different Levels of Self Organization in Catalysis; a Summary 385
9.6 Biomineralization, the Synthesis of Mesoporous Silicas 386
9.7 Aging of Silica Gels 394
9.8 Expressions for Aging of Fractal Systems 402
9.9 In Conclusion; Self Organization and Self Assembly 403
10 Postscript 409
Appendices: Computational Methods
Introduction 423
A: ELECTRONIC STRUCTURE METHODS 424
B: ATOMIC/MOLECULAR SIMULATION 447
C: SIMULATING KINETICS 456
Index 465
Berminat?
Email: zanetapm@gmail.com
0 comments:
Post a Comment