Molecular heterogeneous catalysis: a conceptual and computational approach
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| Main Authors: | , |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Weinheim
WILEY-VCH
2006
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| Subjects: | |
| Online Access: | Beschreibung für Leser Inhaltsverzeichnis |
| Physical Description: | XIII, 474 S. Ill., graph. Darst. |
| ISBN: | 352729662X 9783527296620 |
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MARC
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| 100 | 1 | |a Santen, Rutger A. van |d 1945- |e Verfasser |0 (DE-588)130880175 |4 aut | |
| 245 | 1 | 0 | |a Molecular heterogeneous catalysis |b a conceptual and computational approach |c Rutger Anthony van Santen and Matthew Neurock |
| 264 | 1 | |a Weinheim |b WILEY-VCH |c 2006 | |
| 300 | |a XIII, 474 S. |b Ill., graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
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| 650 | 4 | |a Heterogene Katalyse - Computational chemistry | |
| 650 | 4 | |a Heterogeneous catalysis | |
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Record in the Search Index
| _version_ | 1821765407271288832 |
|---|---|
| adam_text |
CONTENTS
Preface
.
ХШ
1
Introduction
1.1
Importance of Catalysis
.1.
1.1.1
Additional Suggested Textbooks on Heterogeneous Catalysis
. 3
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
2.1.1
The Catalytic Cycle
. 20
2.1.1.1
The
Sabatici-
Principle
. 20
2.1.1.2
Reaction Cycles; Intermediate Reagents
. 25
2.2
Physical Chemistry of Intrinsic Reaction Rates
. 27
2.2.1
Introduction
. 27
2.2.2
The Transition-State Theory Definition of the Reaction Rate Constant:
Loose and Tight. Transition States
. 28
2.2.3
The Bronsted-Evans-Polanyi Reaction Rate Expression Relations
. 32
2.3
The Reactive Surface-
Adsórbate
Complex and the Influence of the
Reaction Environment
. 35
2.3.1
Introduction
. 35
2.3.2
The Material- and Pressure-Gap Problem in Heterogeneous Catalysis
. 39
2.3.3
Ensemble Effects and Defect Sites
. . 41
2.3.4
Cluster Size Effects and Metal-Support Interaction
. 47
2.3.4.1
Metal Support. Effects and Promotion; Relation to Catalyst Synthesis
47
2.3.4.2
Cluster Size Dependence
. 49
2.3.4.3
Gold Catalysts; an Example of Coordination. Particle Size and Support
Effects
. 53
2.3.4.4
Structural Effects
. 54
2.3.4.5
Quantum Size Effects
. 57
2.3.4.6
Support Effects
. 56
2.3.4.7
Elucidating Mechanisms and the Nature of Active Sites
. 57
2.3.4.8
Electron Transfer Effects
. 57
2.3.4.9
Neutral
Au
Clusters
. 58
2.3.4.10
Negatively Charged An clusters
. 59
2.3.4.11
Positively Charged
Au
Clusters
.: 60
2.3.5
Cooperativity
. 61
2.3.6
Surface Moderation by Coadsorption of Organic Molecules
. 63
2.3.7
Stereochemistry of Homogeneous Catalysts. Anti-Lock and Key Concept
65
2.4
Surface Kinematics
. 68
2.4.1
Surface Reconstruction
. 68
2.4.2
Transient Reaction Intermediates in Oxidation Catalysis
. 73
2.5
Summary. Concepts in Catalysis
. 75
VIII Contents
3
The Reactivity of Transition-Metal Surfaces
3.1
Genera] Introduction
. 83
3.2
Quantum Chemistry of the Chemical Bond in Molecules
. 83
3.3
Chemical Bonding to Transition-Metal Surfaces
. 89
3.3.1
Bonding in Transition-Metal Complexes
. 101
3.4
Chemisorption of Atoms: Periodic: Trends
. 105
3.5
Elementary Quantum Chemistry of the Surface Chemical Bond
. . 113
3.5.1
Molecular Orbital View of Chemisorption. A Summary
. . . . 118
3.6
Elementary Reaction Steps on Transition-Metal Surfaces. Trends with
Position of a Metal in the Periodic Table
. 119
3.6.1
General Considerations
. 119
3.6.2
Activation of CO and Other
Diatomica
. 121
3.6.3
Association Reactions; Carbon Carbon Bond Formation
. . . 126
3.7
Organometallic Chemistry of the
Hydroformulation
Reaction
. . 127
3.8
Activation of CH4. NH:j and H2O
. 128
3.9
Carbon Carbon Bond Cleavage and
Fönnation
Reactions, a Comparison
with CO Oxidation
. 138
3.1Ü
Lateral Interactions
. 143
3.10.1
Introduction
. . 143
3.10.2
Lateral Interaction Models
. 144
3.10.3
Hydrogénation
of
Ethylene;
the Importance of Lateral Interactions
. 146
3.10.4
Lateral Interactions; the Simulation of Overall Surface Reaction Rates
148
3.1.1
Addendum; Hybridization
. 155
4
Shape Selective-Microporous Catalysts, the Zeolites
4.1
Zeolite Catalysis, an Introduction
. . . 161
4.1.1
Zeolite Structural Features
. 161
4.2
Activation of Reactant Molecules
. 165
4.2.1
Proton-Activated Reactivity
. 165
4.2.2
Transit ion-State Selectivity. Alkylation of Toluene by
Methanol
Catalyzed by
Mordenitc . 177
4.2.3
Lewis Acid Catalysis
. 178
4.2.3.1
Lewis Acidity in Zeolites; Cations Compared with Oxy-Cations
. . 178
4.3
Redox
Catalysis
. 187
4.3.1
Selective Oxidation of Alkancs Using the Reducible M,tAli_xPO4
Zeolitic Polymorphs
. 187
4.3.2
Photo Catalytic Oxidation
. 189
4.3.3
The N2O Decomposition Reaction; Self-Organization in Zeolite Catalysis
190
4.3.4
Oxidation of Benzene by N2O, the Panov Reaction
. 193
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 R-cactivity and Stability of Ionic Surfaces
. . 214
5.3
The Contribution of Covalency to the Ionic Surface Chemical Bond
. 223
Contants
IX
Γ).
3.1
CO Oxidation by RuO2
. 223
5.3.2
Atomic Orbital Hybridization at Surfaces;
Hydration
Energies
. . 226
5.4
Medium, Effects on Bronsted Acidity
. 230
5.5
Acidity of Heteropolyacids
. 234
5.6
Oxidation Catalysis
. 238
5.
G.I
Introduction
. 238
5.
G.
2
Lessons Learned from Surface Science
. 243
5.6.3
Redox
Considerations
. 244
5.6.4
Bifimctional Systems
. 246
5.6.5
Butane Oxidation to Maleic Anhydride
. 246
5.6.6
Methanol
Oxidation
. 248
5.6.7
Isobutyric Acid
Oxidat
ive
Dehydrogenation
. 249
5.6.8 Oxidati
ve
Dehydrogenation of Propane
. 249
5.6.9
Chemical Reactivity of Reducible Oxides
. 250
5.6.10
Selective Catalytic Reduction of NO with NH;j
. 251
5.6.11
Oxidation by
Nou-
Reducible Oxides
. 253
5.7
Heterogeneous
Sulfide
Catalysts
. 255
5.7.1
Introduction
. 255
5.7.2
The
Sulfide
Surface
. 256
5.7.3
Promoted
Sulfide
Catalysts
. 259
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
6.2.1
Reactions in Solutions
. 268
6.2.2
The Adsorption of Water on Metal Surfaces
. 268
6.2.3
Influence of Potential
. 276
6.2.4
Electrochemical Activation of Water
. 282
6.3
The Synthesis of Vinyl Acetate via the Acetoxylation of
Ethylene
. 286
6.3.1
Homogeneous Catalyzed Vinyl Acetate Synthesis
. 288
6.3.2
Elementary Reaction Steps of Vinyl Acetate in the Liquid Phase
. . 289
6.3.3
VAM
Synthesis: Homogeneous or Heterogeneous?
. 293
6.4
Low-Temperature Ammonia Oxidation
. 294
6.1.1
Ammonia Oxidation with Pt2+ Ion-Exchanged Zeolite Catalysts;
Catalysis Through Coordination Chemistry
. 300
6.4.2
Elect roeatalytic Nil;) Oxidation
. 303
6.5
Electrochemical NO Reducton
. 305
6.6
Eleetrocal.alytic 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
X
Contents
7.4
Carbonic
Anhydrase. 322
7.5 ßiomimicking
of
Enzyme
Catalysis
. 323
7.6 Bio-Electrocatalytic
and Chemocatalytic Reduction Reactions
. . 326
7.6.1
Oxidation Catalysis
. 326
7.7
Reduction Catalysis
. 33Ü
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
8.7.1
General Aspects
. 354
8.7.2
Mechanism of Zeolite Synthesis
. 355
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
Cimali
fy
. 373
9.3
Artificial Catalytic Chemistry
. 374
9.3.1
Graded Aut.ocatalysis Replication Domain Model
. 375
9.4
Control Parameters and the Emergence of Artificial Life
. . . 379
9.4.1
The Logistic Map
. 379
9.4.2
Life at the Edge of Chaos
. 382
9.5
Different Levels of Self Organization in Catalysis; a Summary
. . 385
9.6
Biomineralization, the Synthesis of Mesoporous Silicas
. 386
9.6.1
Biomimetic Approaches for Amorphous Silica Synthesis
. 388
9.6.2
Micro-Emulsion Mediated Silica Formation!
. 390
9.7
Aging of Silica Gels
. 394
9.7.1
Silica Gel Synthesis
. 394
9.7.2
Fractals
. 396
9.7.3
Simulation of Aggregation Processes
. 398
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 |
| any_adam_object | 1 |
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| dewey-ones | 541 - Physical chemistry |
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| discipline | Chemie / Pharmazie Physik Chemie |
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| spelling | Santen, Rutger A. van 1945- Verfasser (DE-588)130880175 aut Molecular heterogeneous catalysis a conceptual and computational approach Rutger Anthony van Santen and Matthew Neurock Weinheim WILEY-VCH 2006 XIII, 474 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Heterogene Katalyse - Computational chemistry Heterogeneous catalysis Computational chemistry (DE-588)4290091-8 gnd rswk-swf Heterogene Katalyse (DE-588)4123377-3 gnd rswk-swf Heterogene Katalyse (DE-588)4123377-3 s Computational chemistry (DE-588)4290091-8 s DE-604 Neurock, Matthew Verfasser (DE-588)130880221 aut http://deposit.dnb.de/cgi-bin/dokserv?id=2620797&prov=M&dok_var=1&dok_ext=htm Beschreibung für Leser Digitalisierung UB Augsburg application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=013353438&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Santen, Rutger A. van 1945- Neurock, Matthew Molecular heterogeneous catalysis a conceptual and computational approach Heterogene Katalyse - Computational chemistry Heterogeneous catalysis Computational chemistry (DE-588)4290091-8 gnd Heterogene Katalyse (DE-588)4123377-3 gnd |
| subject_GND | (DE-588)4290091-8 (DE-588)4123377-3 |
| title | Molecular heterogeneous catalysis a conceptual and computational approach |
| title_auth | Molecular heterogeneous catalysis a conceptual and computational approach |
| title_exact_search | Molecular heterogeneous catalysis a conceptual and computational approach |
| title_full | Molecular heterogeneous catalysis a conceptual and computational approach Rutger Anthony van Santen and Matthew Neurock |
| title_fullStr | Molecular heterogeneous catalysis a conceptual and computational approach Rutger Anthony van Santen and Matthew Neurock |
| title_full_unstemmed | Molecular heterogeneous catalysis a conceptual and computational approach Rutger Anthony van Santen and Matthew Neurock |
| title_short | Molecular heterogeneous catalysis |
| title_sort | molecular heterogeneous catalysis a conceptual and computational approach |
| title_sub | a conceptual and computational approach |
| topic | Heterogene Katalyse - Computational chemistry Heterogeneous catalysis Computational chemistry (DE-588)4290091-8 gnd Heterogene Katalyse (DE-588)4123377-3 gnd |
| topic_facet | Heterogene Katalyse - Computational chemistry Heterogeneous catalysis Computational chemistry Heterogene Katalyse |
| url | http://deposit.dnb.de/cgi-bin/dokserv?id=2620797&prov=M&dok_var=1&dok_ext=htm http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=013353438&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT santenrutgeravan molecularheterogeneouscatalysisaconceptualandcomputationalapproach AT neurockmatthew molecularheterogeneouscatalysisaconceptualandcomputationalapproach |