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Table Of Contents

Chapter 1. Introduction
Chapter 2. Literature Review of the Water-Gas-Shift Reaction
2.1. The PEM Fuel Cell Plant
Figure 1. Schematic of a typical PEM fuel cell
Figure 2. Schematic of a typical fuel cell plant
2.2. The Water-Gas Shift Reaction
2.3. Water-Gas Shift Catalysts
2.3.1. Copper-based Catalysts
2.3.2. Iron-based Catalysts
2.3.3. Nickel-based Catalysts
2.3.4. Gold-based Catalysts
2.3.6. Ruthenium-based Catalysts
2.4. Water-Gas Shift Mechanism and Kinetics
2.4.1. The Formate Mechanism
Table 4. Formate mechanism for the water-gas-shift reaction [50]
2.4.2. The Redox Mechanism
Table 7. Redox mechanism for the water-gas-shift reaction [10,14]
2.4.3. The Carbonate Mechanism
2.4.4. Other Mechanisms
Table 11. Optimized fitted parameters for Lund’s WGS rate expression [56]
2.4.5. Adopted Mechanism
Chapter 3. Microkinetic Modeling
3.1. Steady-State Material Balance in a Packed Bed Catalytic Reactor
3.2. Unsteady-State Material Balance in a Continuous Stirred Tank Reactor
3.3. Mass Transfer Limitations
3.3.1. Internal Mass Transfer
3.3.2. Overall Effectiveness Factor
3.3.3. Diffusion and Reaction Limited Regime
3.3.4. Mass Transfer in Packed Bed Reactors
3.5.1. Heats of Adsorption and Surface Reactions
3.5.2. Activation Energy
3.5.3. Pre-exponential Factors
Chapter 4. Stoichiometric Theory of Reaction Route Graph Theory
4.1. Notation and Definitions
4.1.1. Reaction Routes
4.1.2. Direct Reaction Routes
4.2. Quasi-Steady-State Approximation
4.3. Quasi-Equilibrium Approximation
4.4. An Example of RR Stoichiometry
4.4.3. Enumeration of the Direct INs
Chapter 5. Reaction Route Graph Theory
5.1. Background
Figure 8. The analogy between a mountain trek and a reaction network
5.2. Graph Theoretical Aspects
5.3. Electric Circuit Analogy
5.3.2. Kirchhoff’s Voltage Law (Thermodynamic Consistency)
5.3.3. Tellegen’s Theorem (Conservation of Energy)
5.3.4. Alternate Constitutive Relation
5.4. Realization of Minimal Reaction Route Graphs
5.4.2. The Incidence Matrix from the Overall Stoichiometric Matrix
5.4.3. Graphical Approach
5.4.4. An Example of a Minimal RR Graph
5.5. Realization of Non-Minimal Reaction Route Graphs
Figure 12. The realization of the RR graph for the hydrogen evolution reaction
5.6. Reaction Route Network Analysis and Reduction
Chapter 6. RR Graph of the Water-Gas-Shift Reaction
6.1. A Mechanism of the WGSR
Table 16. An 18-Step Microkinetic Model for WGSR on Cu(111)
6.2. Enumeration of Topological Characteristics from Stoichiometry
6.3. Realization of the Reaction Route Graph
Figure 14. Construction of the 18-step WGS mechanism RR graph
6.4. Simplification and reduction of the reaction network
Figure 15. The RR graph for the 18-step mechanism of the WGS reaction
Figure 16. The electrical circuit analog of the reaction network for the WGSR
Figure 18. Comparison of the overall mechanism kinetic with and without s18
Figure 19. Reduction of the reaction network as described in the text
Figure 22. Schematic of the dominant RRs of the WGS reaction
6.5. The rate of the overall reaction
6.6. Rate-Limiting and Quasi-Equilibrated Elementary Reaction Steps
6.7. Explicit Rate Expression
Table 17. An 11-Step, 3-Route Reduced Mechanism for the WGS reaction
6.8. Reaction Orders
Figure 31. Surface intermediates distribution as a function of temperature
Chapter 7. Experiments
7.1. Apparatus
Figure 32. Reactor apparatus flowsheet
7.2. Reaction Conditions
7.3. Calibrations
Table 20. Experimental reactor feed conditions
7.4. Experimental Procedure
7.5. Catalysts
Chapter 8. Experimental Validation
8.1. Results for Industrial Catalysts
8.1.1. Copper-based Catalysts
8.1.2. Iron-Based Catalysts
CO(10%) and N2(balance)
8.1.3. Nickel-Based Catalysts
Chapter 9. Conclusions and Future Work
9.1. Reaction Route Network
9.2. Future Work
9.2.1. Predictions of Reaction Energetics
9.2.3. Experiments
Appendix A: UBI-QEP calculated energetics
Appendix B: Reaction Route Enumeration Program (Matlab)
Appendix C: Simulation of Water-Gas-Shift Reaction Program (Matlab)
Appendix D: Topological Characteristics of the WGS Mechanism
Appendix E: ∆ – Y Conversion
Appendix F: Calibration Plots
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Published by: Wonde Bog on Mar 02, 2012
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