Mechanistic modeling of reaction kinetics and dynamic changes in catalyst morphology on a mesoscopic scale:
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| Main Author: | |
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| Format: | Thesis Book |
| Language: | English |
| Published: |
2012
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| Subjects: | |
| Online Access: | Volltext https://nbn-resolving.org/urn:nbn:de:bvb:91-diss-20120712-1095829-1-3 Inhaltsverzeichnis |
| Physical Description: | XIII, 139 S. graph. Darst. |
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Record in the Search Index
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| adam_text | IMAGE 1
CONTENTS
KURZZUSAMMENFASSUNG ABSTRACT III
LIST OF SYMBOLS V
1 INTRODUCTION 1
1.1 BACKGROUND 1
1.2 OBJECTIVES OF THE WORK 3
2 THEORY 5
2.1 GENERAL ASPECTS IN METHANOL SYNTHESIS 5
2.1.1 THE INDUSTRIAL PROCESS 5
2.1.2 THE INDUSTRIAL CATALYST 7
2.1.2.1 THE NATURE OF ACTIVE SITES 7
2.1.2.2 DEACTIVATION 9
2.1.3 KINETICS OF METHANOL SYNTHESIS 10
2.2 THERMODYNAMIC AND KINETIC FUNDAMENTALS 13
2.2.1 THERMODYNAMICS 13
2.2.1.1 STATISTICAL THERMODYNAMIC 13
2.2.1.2 APPLICATION TO METHANOL SYNTHESIS 16
2.2.2 MICROKINETICS 18
2.3 DYNAMICS OF COPPER ON ZINC OXIDE 22
2.3.1 WULFF CONSTRUCTION 23
2.3.2 CORRELATION OF GAS PHASE REDUCTION POTENTIAL AND CATALYST MOR
PHOLOGY 25
2.4 MODELING 29
2.4.1 DISCRETIZATION 29
2.4.2 KINETICS OF METHANOL SYNTHESIS 33
2.4.2.1 MICROKINETIC MODEL 33
2.4.2.2 LANGMUIR-HINSHELWOOD-HOUGEN-WATSON MODEL 36 2.4.3
TEMPERATURE-PROGRAMMED METHODS 37
2.4.3.1 DIFFUSION 38
2.4.3.2 CRITERIA FOR TPD FLOW EXPERIMENTS 40
2.4.3.3 REACTOR MODELS 41
2.5 SENSITIVITY ANALYSIS 44
3 DETAILED KINETIC MODELING OF METHANOL SYNTHESIS OVER A TERNARY COPPER
CATALYST 47
3.1 ABSTRACT 47
HTTP://D-NB.INFO/1033831646
IMAGE 2
XII
CONTENTS
3.2 INTRODUCTION 47
3.3 EXPERIMENTAL AND COMPUTATIONAL SECTION 50
3.4 RESULTS AND DISCUSSION 54
3.4.1 POWER LAW MODEL 54
3.4.2 LANGMUIR-HINSHELWOOD-HOUGEN-WATSON MODEL 56
3.4.3 MICROKINETIC MODEL 58
3.4.4 COMPARISON OF DERIVED MODELS 64
3.5 CONCLUSIONS 66
4 THEORETICAL INVESTIGATION O F CATALYST DEACTIVATION DURING METHANOL
SYNTHESIS USING A MICROKINETIC MODEL 67
4.1 ABSTRACT 67
4.2 INTRODUCTION 67
4.3 MODELING 68
4.4 RESULTS MID DISCUSSION 71
4.5 CONCLUSIONS 74
5 MODELING OF TEMPERATURE-PROGRAMMED DESORPTION ( T P D ) FLOW
EXPERIMENTS FROM C U / Z N 0 / A I 2 0 3 CATALYSTS 7 5
5.1 ABSTRACT 75
5.2 INTRODUCTION 75
5.3 EXPERIMENTAL AND COMPUTATIONAL SECTION 77
5.4 RESULTS 7 J
5.4.1 MASS TRANSFER LIMITATIONS 79
5.4.2 DETERMINATION OF KINETIC PARAMETERS 82
5.5 DISCUSSION 87
5.6 CONCLUSIONS 89
6 ON T H E INTERACTION OF CARBON MONOXIDE WITH TERNARY C U / Z N 0 / A L
2 0 3 C A T ALYSTS: MODELING OF DYNAMIC MORPHOLOGY CHANGES AND T H E
INFLUENCE ON ELEMENTARY STEP KINETICS 9 1
6.1 ABSTRACT 91
6.2 INTRODUCTION 91
6.3 EXPERIMENTAL AND COMPUTATIONAL DETAILS 93
6.4 RESULTS 94
6.4.1 DYNAMIC BEHAVIOR OF THE CU/ZNO/ALJOA CATALYST 94
6.4.2 TEMPERATURE-PROGRAMMED SURFACE REACTION 98
6.5 DISCUSSION 105
6.6 CONCLUSIONS 108
7 CLOSING 109
7.1 SUMMARY 109
7.2 OUTLOOK 113
IMAGE 3
CONTENTS
XIII
A APPENDIX 115
A.L THERMODYNAMIC DATA 115
A.2 ADDITIONAL INFORMATION MICROKINETIC MODEL 117
A.3 ADDITIONAL INFORMATION LHHW MODEL 118
A.4 COMPARISONS OF THE KINETIC: MODELS 118
CURRICULUM VITAE 121
PUBLICATIONS 123
LIST OF TABLES 125
LIST OF FIGURES 127
BIBLIOGRAPHY 129
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| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Physik Chemie |
| format | Thesis Book |
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| spelling | Peter, Maximilian Verfasser aut Mechanistic modeling of reaction kinetics and dynamic changes in catalyst morphology on a mesoscopic scale Maximilian Peter 2012 XIII, 139 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier München, Techn. Univ., Diss., 2012 Katalyse (DE-588)4029921-1 gnd rswk-swf Methanolherstellung (DE-588)4778536-6 gnd rswk-swf Reaktionskinetik (DE-588)4048655-2 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Methanolherstellung (DE-588)4778536-6 s Katalyse (DE-588)4029921-1 s Reaktionskinetik (DE-588)4048655-2 s DE-604 Erscheint auch als Online-Ausgabe urn:nbn:de:bvb:91-diss-20120712-1095829-1-3 http://mediatum.ub.tum.de/node?id=1095829 Verlag kostenfrei Volltext https://nbn-resolving.org/urn:nbn:de:bvb:91-diss-20120712-1095829-1-3 Resolving-System DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025394332&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Peter, Maximilian Mechanistic modeling of reaction kinetics and dynamic changes in catalyst morphology on a mesoscopic scale Katalyse (DE-588)4029921-1 gnd Methanolherstellung (DE-588)4778536-6 gnd Reaktionskinetik (DE-588)4048655-2 gnd |
| subject_GND | (DE-588)4029921-1 (DE-588)4778536-6 (DE-588)4048655-2 (DE-588)4113937-9 |
| title | Mechanistic modeling of reaction kinetics and dynamic changes in catalyst morphology on a mesoscopic scale |
| title_auth | Mechanistic modeling of reaction kinetics and dynamic changes in catalyst morphology on a mesoscopic scale |
| title_exact_search | Mechanistic modeling of reaction kinetics and dynamic changes in catalyst morphology on a mesoscopic scale |
| title_full | Mechanistic modeling of reaction kinetics and dynamic changes in catalyst morphology on a mesoscopic scale Maximilian Peter |
| title_fullStr | Mechanistic modeling of reaction kinetics and dynamic changes in catalyst morphology on a mesoscopic scale Maximilian Peter |
| title_full_unstemmed | Mechanistic modeling of reaction kinetics and dynamic changes in catalyst morphology on a mesoscopic scale Maximilian Peter |
| title_short | Mechanistic modeling of reaction kinetics and dynamic changes in catalyst morphology on a mesoscopic scale |
| title_sort | mechanistic modeling of reaction kinetics and dynamic changes in catalyst morphology on a mesoscopic scale |
| topic | Katalyse (DE-588)4029921-1 gnd Methanolherstellung (DE-588)4778536-6 gnd Reaktionskinetik (DE-588)4048655-2 gnd |
| topic_facet | Katalyse Methanolherstellung Reaktionskinetik Hochschulschrift |
| url | http://mediatum.ub.tum.de/node?id=1095829 https://nbn-resolving.org/urn:nbn:de:bvb:91-diss-20120712-1095829-1-3 http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025394332&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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