Title Page
Abstract
Contents
Chapter 1. Introduction 7
1.1. Study Background 7
1.2. Purpose of Research 7
1.3. Associated Publications 8
Chapter 2. Background Theory 9
2.1. Microkinetic modeling and lumped kinetic modeling 9
2.2. Langmuir adsorption model 10
2.3. The Arrhenius equation and transition state theory (TST) 10
2.4. Calculation of activation energy: UBI-QEP method and MP2 Calculation 11
2.5. Parameter estimation 12
Chapter 3. Microkinetic Modeling of Dimethyl Ether Synthesis from Synthetic Gas via Methanol over CZA/FER Hybrid Catalyst 13
3.1. Background 13
3.2. Microkinetic Model and Reaction Mechanism 19
3.3. Result and Discussion 28
3.3.1. Site Fractions 33
3.3.2. Reaction Rates 36
3.3.3. Case Study: Converting CO2 into MeOH and DME 44
Chapter 4. Lumped Kinetic Modeling of Catalytic Deactivation of Aromatization from Ethane and Propane over Ga/ZSM-5 47
4.1. Background 47
4.2. Lumped Kinetic Modeling and Reaction Mechanism 48
4.3. Result and Discussion 74
Chapter 5. Concluding Remarks 83
5.1. Summary of Contributions 83
5.2. Future Works 84
References 85