LAN (SAMANTHA) LI, PHD, is an assistant professor at the Micron School of Materials Science and Engineering at Boise State University, and an affiliate researcher at the Center for Advanced Energy Studies in Idaho.WINNIE WONG-NG, PHD, FAAAS, FACA, FACERS, and DFICDD, is a research chemist in the Materials Measurement Science Division of the National Institute of Standards and Technology.KEVIN HUANG, PHD, is a SmartState Chair professor in the Mechanical Engineering Department and director at the SmartState Center for Solid Oxide Fuel Cells at the University of South Carolina.LAWRENCE P. COOK, PHD, is a research ordinary professor of chemistry and a lecturer in the Materials Science and Engineering Department at The Catholic University of America in Washington, DC.

• Preface xiList of Contributors xiii1 CARBON CAPTURE IN METAL–ORGANIC FRAMEWORKS 1Mehrdad Asgari and Wendy L. Queen1.1 Introduction 11.1.1 The Importance of Carbon Dioxide Capture 11.1.2 Conventional Industrial Process of Carbon Capture and Limitations: Liquid Amines 31.1.3 Metal–Organic Frameworks and Their Synthesis 41.1.4 CCS Technologies and MOF Requirements 61.1.5 Molecule Specific 101.2 Understanding the Adsorption Properties of MOFs 111.2.1 Single-Component Isotherms 111.2.2 Multicomponent Adsorption 141.2.3 Experimental Breakthrough 151.2.4 In Situ Characterization 161.3 MOFs for Post-combustion Capture 301.3.1 Necessary Framework Properties for CO2 Capture 301.3.2 Assessing MOFs for CO2/N2 Separations 321.3.3 MOFs with Open Metal Coordination Sites (OMCs) 341.3.4 MOFs Containing Lewis Basic Sites 371.3.5 Stability and Competitive Binding in the Presence of H2O 451.4 MOFs for Pre-combustion Capture 481.4.1 Advantages of Pre-combustion Capture 481.4.2 Necessary Framework Properties for CO2 Capture 491.4.3 Potential MOF Candidates for CO2/H2 Separations 501.5 MOFs for Oxy-Fuel Combustion Capture 541.5.1 Necessary Framework Properties for O2/N2 Separations 541.5.2 Biological Inspiration for O2/N2 Separations in MOFs 551.5.3 Potential MOF Candidates for O2/N2 Separations 561.6 Future Perspectives and Outlook 61Acknowledgments 63References 632 METAL–ORGANIC FRAMEWORKS MATERIALS FOR POST-COMBUSTION CO2 CAPTURE 79Anne M. Marti2.1 Introduction: The Importance of Carbon Capture and Storage Technologies 792.1.1 Post-combustion CO2 Capture Technologies 802.1.2 Metal–Organic Frameworks: Potential for Post-combustion CCS 822.2 Metal–Organic Frameworks as Sorbents 842.2.1 Criteria for Choosing the Best CO2 Sorbent 842.2.2 Discussion of Defined Sorbent Criteria 872.3 Metal–Organic Framework Membranes for CCS 992.3.1 Membrane Performance Defined 992.3.2 MOF Membrane Fabrication 1022.4 Summary 104References 1043 NEW PROGRESS OF MICROPOROUS METAL–ORGANIC FRAMEWORKS IN CO2 CAPTURE AND SEPARATION 112Zhangjing Zhang, Jin Tao, Shengchang Xiang, Banglin Chen, and Wei Zhou3.1 Introduction 1123.2 Survey of Typical MOF Adsorbents 1163.2.1 CO2 Capture and Separation at Low Pressure 1163.2.2 CO2 Capture and Separation at High Pressure 1393.2.3 Capture CO2 Directly from Air 1403.2.4 CO2/CH4 Separation 1453.2.5 CO2/C2H2 Separation 1483.2.6 Photocatalytic and Electrochemical Reduction of CO2 1493.2.7 Humidity Effect 1523.3 Zeolite Adsorbents in Comparison with MOFs 1583.4 MOFs Membrane for CCS 1633.5 Summary and Outlook 165Acknowledgments 166References 1674 IN SITU DIFFRACTION STUDIES OF SELECTED METAL–ORGANIC FRAMEWORK MATERIALS FOR GUEST CAPTURE/EXCHANGE APPLICATIONS 180Winnie Wong-Ng4.1 Introduction 1804.1.1 Background 1804.1.2 In Situ Diffraction Characterization 1814.2 Apparatus for In Situ Diffraction Studies 1824.2.1 Single-Crystal Diffraction Applications 1824.2.2 Powder Diffraction Applications 1854.3 In Situ Single-Crystal Diffraction Studies of MOFs 1864.3.1 Thermally Induced Reversible Single Crystal-to-Single Crystal Transformation 1874.3.2 Structure Transformation Induced by Presence of Guests 1884.3.3 Dynamic CO2 Adsorption Behavior 1904.3.4 Unstable Intermediate Stage During Guest Exchange 1904.3.5 Mechanism of CO2 Adsorption 1924.4 Powder Diffraction Studies of MOFs 1934.4.1 Synchrotron/Neutron Diffraction Studies 1934.4.2 Laboratory X-ray Diffraction Studies 2044.5 Conclusion 207References 2075 ELECTROCHEMICAL CO2 CAPTURE AND CONVERSION 213Peng Zhang, Jingjing Tong, and Kevin Huang5.1 Introduction 2135.2 Current Electrochemical Methods for Carbon Capture and Conversion 2145.2.1 Ambient-Temperature Approach 2155.2.2 High-Temperature Approach 2185.3 Development of High-Temperature Permeation Membranes for Electrochemical CO2 Capture and Conversion 2245.3.1 Development of MECC Membranes 2245.3.2 Development of MOCC Membranes 2355.4 Summary and Outlook 255Acknowledgments 258References 2586 ELECTROCHEMICAL VALORIZATION OF CARBON DIOXIDE IN MOLTEN SALTS 267Huayi Yin and Dihua Wang6.1 Introduction 2676.2 Thermodynamic Analysis of Molten Salt Electrolytes 2696.2.1 Thermodynamic Analysis of Alkali Metal Carbonates 2696.2.2 Thermodynamic Analysis of Alkaline-Earth Metal Carbonates 2756.2.3 Thermodynamic Viewpoint of Variables Affecting Electrolytic Products 2776.2.4 Thermodynamic Analysis of Mixed Melts 2786.3 Electrochemistry of Cathode and Anode 2826.3.1 Electrochemical Reactions at the Cathode 2826.3.2 Electrochemical Reaction Pathway of CO2 and CO3 (C or CO?) 2856.3.3 Electrochemical Reaction at the Anode 2876.4 Applications of Electrolytic Products 2896.5 Conclusion and Prospects 289Acknowledgments 292References 2927 MICROSTRUCTURAL AND STRUCTURAL CHARACTERIZATION OF MATERIALS FOR CO2 STORAGE USING MULTI-SCALE X-RAY SCATTERING METHODS 296Greeshma Gadikota and Andrew Allen7.1 Introduction 2967.2 Experimental Investigations of Subsurface CO2 Trapping Mechanisms 2987.3 Comparison of Material Measurements Techniques for Microstructure Characterization 3007.4 Usaxs/Saxs Instrumentation 3027.5 Analyses of Ultrasmall- and Small-Angle Scattering Data 3047.5.1 Determination of the Volume Fractions, Mean Volumes, and Radius of Gyration Using Guinier Approximation and Scattering Invariant 3047.5.2 Determination of the Surface Area from the Porod Scattering Regime 3057.5.3 Shapes and Size Distributions 3057.5.4 Fractal Morphologies 3067.6 USAXS/SAXS/WAXS Characterization of CO2 Interactions with Na-Montmorillonite 3077.6.1 Experimental Methods 3077.6.2 Results and Discussion 3107.7 Summary 312Acknowledgments 313References 3138 CONTRIBUTION OF DENSITY FUNCTIONAL THEORY TO MICROPOROUS MATERIALS FOR CARBON CAPTURE 319Eric Cockayne8.1 Microporous Solids 3208.2 Overview of DFT 3238.2.1 Local Density Approximation 3248.2.2 General Gradient Approximation 3258.2.3 Meta-GGAs 3258.2.4 Hybrid Methods 3258.2.5 DFT+U 3268.2.6 Van der Waals (Dispersion) Forces 3278.2.7 Accuracy of DFT 3278.3 DFT: Applications 3288.3.1 CO2 Location and Binding Energetics 3298.3.2 Bandgap 3328.3.3 Elastic Properties 3328.3.4 Phonons 3338.3.5 Thermodynamics 3358.3.6 NMR 3368.3.7 Ab Initio Molecular Dynamics 3368.3.8 CO2 Diffusion 3378.4 Conclusions and Recommendations 337References 3389 COMPUTATIONAL MODELING STUDY OF MNO2 OCTAHEDRAL MOLECULAR SIEVES FOR CARBON DIOXIDE–CAPTURE APPLICATIONS 344I. Williamson, M. Lawson, E. B. Nelson, and L. Li9.1 Introduction 3449.2 Atomic Structure Versus Magnetic Ordering 3459.3 Pore Size and Dimensionality 3469.4 CO2 Sorption Behavior 3479.4.1 Experimental Observations 3479.4.2 DFT Studies 3489.5 Comparison of Cation Dopant Types 3489.5.1 Cation Effects on CO2 Sorption in OMS-2 3499.6 OMS-5 3519.7 Summary 353References 354Index 357

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LAN (SAMANTHA) LI, PHD, is an assistant professor at the Micron School of Materials Science and Engineering at Boise State University, and an affiliate researcher at the Center for Advanced Energy Studies in Idaho.WINNIE WONG-NG, PHD, FAAAS, FACA, FACERS, and DFICDD, is a research chemist in the Materials Measurement Science Division of the National Institute of Standards and Technology.KEVIN HUANG, PHD, is a SmartState Chair professor in the Mechanical Engineering Department and director at the SmartState Center for Solid Oxide Fuel Cells at the University of South Carolina.LAWRENCE P. COOK, PHD, is a research ordinary professor of chemistry and a lecturer in the Materials Science and Engineering Department at The Catholic University of America in Washington, DC.

• Preface xiList of Contributors xiii1 CARBON CAPTURE IN METAL–ORGANIC FRAMEWORKS 1Mehrdad Asgari and Wendy L. Queen1.1 Introduction 11.1.1 The Importance of Carbon Dioxide Capture 11.1.2 Conventional Industrial Process of Carbon Capture and Limitations: Liquid Amines 31.1.3 Metal–Organic Frameworks and Their Synthesis 41.1.4 CCS Technologies and MOF Requirements 61.1.5 Molecule Specific 101.2 Understanding the Adsorption Properties of MOFs 111.2.1 Single-Component Isotherms 111.2.2 Multicomponent Adsorption 141.2.3 Experimental Breakthrough 151.2.4 In Situ Characterization 161.3 MOFs for Post-combustion Capture 301.3.1 Necessary Framework Properties for CO2 Capture 301.3.2 Assessing MOFs for CO2/N2 Separations 321.3.3 MOFs with Open Metal Coordination Sites (OMCs) 341.3.4 MOFs Containing Lewis Basic Sites 371.3.5 Stability and Competitive Binding in the Presence of H2O 451.4 MOFs for Pre-combustion Capture 481.4.1 Advantages of Pre-combustion Capture 481.4.2 Necessary Framework Properties for CO2 Capture 491.4.3 Potential MOF Candidates for CO2/H2 Separations 501.5 MOFs for Oxy-Fuel Combustion Capture 541.5.1 Necessary Framework Properties for O2/N2 Separations 541.5.2 Biological Inspiration for O2/N2 Separations in MOFs 551.5.3 Potential MOF Candidates for O2/N2 Separations 561.6 Future Perspectives and Outlook 61Acknowledgments 63References 632 METAL–ORGANIC FRAMEWORKS MATERIALS FOR POST-COMBUSTION CO2 CAPTURE 79Anne M. Marti2.1 Introduction: The Importance of Carbon Capture and Storage Technologies 792.1.1 Post-combustion CO2 Capture Technologies 802.1.2 Metal–Organic Frameworks: Potential for Post-combustion CCS 822.2 Metal–Organic Frameworks as Sorbents 842.2.1 Criteria for Choosing the Best CO2 Sorbent 842.2.2 Discussion of Defined Sorbent Criteria 872.3 Metal–Organic Framework Membranes for CCS 992.3.1 Membrane Performance Defined 992.3.2 MOF Membrane Fabrication 1022.4 Summary 104References 1043 NEW PROGRESS OF MICROPOROUS METAL–ORGANIC FRAMEWORKS IN CO2 CAPTURE AND SEPARATION 112Zhangjing Zhang, Jin Tao, Shengchang Xiang, Banglin Chen, and Wei Zhou3.1 Introduction 1123.2 Survey of Typical MOF Adsorbents 1163.2.1 CO2 Capture and Separation at Low Pressure 1163.2.2 CO2 Capture and Separation at High Pressure 1393.2.3 Capture CO2 Directly from Air 1403.2.4 CO2/CH4 Separation 1453.2.5 CO2/C2H2 Separation 1483.2.6 Photocatalytic and Electrochemical Reduction of CO2 1493.2.7 Humidity Effect 1523.3 Zeolite Adsorbents in Comparison with MOFs 1583.4 MOFs Membrane for CCS 1633.5 Summary and Outlook 165Acknowledgments 166References 1674 IN SITU DIFFRACTION STUDIES OF SELECTED METAL–ORGANIC FRAMEWORK MATERIALS FOR GUEST CAPTURE/EXCHANGE APPLICATIONS 180Winnie Wong-Ng4.1 Introduction 1804.1.1 Background 1804.1.2 In Situ Diffraction Characterization 1814.2 Apparatus for In Situ Diffraction Studies 1824.2.1 Single-Crystal Diffraction Applications 1824.2.2 Powder Diffraction Applications 1854.3 In Situ Single-Crystal Diffraction Studies of MOFs 1864.3.1 Thermally Induced Reversible Single Crystal-to-Single Crystal Transformation 1874.3.2 Structure Transformation Induced by Presence of Guests 1884.3.3 Dynamic CO2 Adsorption Behavior 1904.3.4 Unstable Intermediate Stage During Guest Exchange 1904.3.5 Mechanism of CO2 Adsorption 1924.4 Powder Diffraction Studies of MOFs 1934.4.1 Synchrotron/Neutron Diffraction Studies 1934.4.2 Laboratory X-ray Diffraction Studies 2044.5 Conclusion 207References 2075 ELECTROCHEMICAL CO2 CAPTURE AND CONVERSION 213Peng Zhang, Jingjing Tong, and Kevin Huang5.1 Introduction 2135.2 Current Electrochemical Methods for Carbon Capture and Conversion 2145.2.1 Ambient-Temperature Approach 2155.2.2 High-Temperature Approach 2185.3 Development of High-Temperature Permeation Membranes for Electrochemical CO2 Capture and Conversion 2245.3.1 Development of MECC Membranes 2245.3.2 Development of MOCC Membranes 2355.4 Summary and Outlook 255Acknowledgments 258References 2586 ELECTROCHEMICAL VALORIZATION OF CARBON DIOXIDE IN MOLTEN SALTS 267Huayi Yin and Dihua Wang6.1 Introduction 2676.2 Thermodynamic Analysis of Molten Salt Electrolytes 2696.2.1 Thermodynamic Analysis of Alkali Metal Carbonates 2696.2.2 Thermodynamic Analysis of Alkaline-Earth Metal Carbonates 2756.2.3 Thermodynamic Viewpoint of Variables Affecting Electrolytic Products 2776.2.4 Thermodynamic Analysis of Mixed Melts 2786.3 Electrochemistry of Cathode and Anode 2826.3.1 Electrochemical Reactions at the Cathode 2826.3.2 Electrochemical Reaction Pathway of CO2 and CO3 (C or CO?) 2856.3.3 Electrochemical Reaction at the Anode 2876.4 Applications of Electrolytic Products 2896.5 Conclusion and Prospects 289Acknowledgments 292References 2927 MICROSTRUCTURAL AND STRUCTURAL CHARACTERIZATION OF MATERIALS FOR CO2 STORAGE USING MULTI-SCALE X-RAY SCATTERING METHODS 296Greeshma Gadikota and Andrew Allen7.1 Introduction 2967.2 Experimental Investigations of Subsurface CO2 Trapping Mechanisms 2987.3 Comparison of Material Measurements Techniques for Microstructure Characterization 3007.4 Usaxs/Saxs Instrumentation 3027.5 Analyses of Ultrasmall- and Small-Angle Scattering Data 3047.5.1 Determination of the Volume Fractions, Mean Volumes, and Radius of Gyration Using Guinier Approximation and Scattering Invariant 3047.5.2 Determination of the Surface Area from the Porod Scattering Regime 3057.5.3 Shapes and Size Distributions 3057.5.4 Fractal Morphologies 3067.6 USAXS/SAXS/WAXS Characterization of CO2 Interactions with Na-Montmorillonite 3077.6.1 Experimental Methods 3077.6.2 Results and Discussion 3107.7 Summary 312Acknowledgments 313References 3138 CONTRIBUTION OF DENSITY FUNCTIONAL THEORY TO MICROPOROUS MATERIALS FOR CARBON CAPTURE 319Eric Cockayne8.1 Microporous Solids 3208.2 Overview of DFT 3238.2.1 Local Density Approximation 3248.2.2 General Gradient Approximation 3258.2.3 Meta-GGAs 3258.2.4 Hybrid Methods 3258.2.5 DFT+U 3268.2.6 Van der Waals (Dispersion) Forces 3278.2.7 Accuracy of DFT 3278.3 DFT: Applications 3288.3.1 CO2 Location and Binding Energetics 3298.3.2 Bandgap 3328.3.3 Elastic Properties 3328.3.4 Phonons 3338.3.5 Thermodynamics 3358.3.6 NMR 3368.3.7 Ab Initio Molecular Dynamics 3368.3.8 CO2 Diffusion 3378.4 Conclusions and Recommendations 337References 3389 COMPUTATIONAL MODELING STUDY OF MNO2 OCTAHEDRAL MOLECULAR SIEVES FOR CARBON DIOXIDE–CAPTURE APPLICATIONS 344I. Williamson, M. Lawson, E. B. Nelson, and L. Li9.1 Introduction 3449.2 Atomic Structure Versus Magnetic Ordering 3459.3 Pore Size and Dimensionality 3469.4 CO2 Sorption Behavior 3479.4.1 Experimental Observations 3479.4.2 DFT Studies 3489.5 Comparison of Cation Dopant Types 3489.5.1 Cation Effects on CO2 Sorption in OMS-2 3499.6 OMS-5 3519.7 Summary 353References 354Index 357

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LAN (SAMANTHA) LI, PHD, is an assistant professor at the Micron School of Materials Science and Engineering at Boise State University, and an affiliate researcher at the Center for Advanced Energy Studies in Idaho.WINNIE WONG-NG, PHD, FAAAS, FACA, FACERS, and DFICDD, is a research chemist in the Materials Measurement Science Division of the National Institute of Standards and Technology.KEVIN HUANG, PHD, is a SmartState Chair professor in the Mechanical Engineering Department and director at the SmartState Center for Solid Oxide Fuel Cells at the University of South Carolina.LAWRENCE P. COOK, PHD, is a research ordinary professor of chemistry and a lecturer in the Materials Science and Engineering Department at The Catholic University of America in Washington, DC.

• Preface xiList of Contributors xiii1 CARBON CAPTURE IN METAL–ORGANIC FRAMEWORKS 1Mehrdad Asgari and Wendy L. Queen1.1 Introduction 11.1.1 The Importance of Carbon Dioxide Capture 11.1.2 Conventional Industrial Process of Carbon Capture and Limitations: Liquid Amines 31.1.3 Metal–Organic Frameworks and Their Synthesis 41.1.4 CCS Technologies and MOF Requirements 61.1.5 Molecule Specific 101.2 Understanding the Adsorption Properties of MOFs 111.2.1 Single-Component Isotherms 111.2.2 Multicomponent Adsorption 141.2.3 Experimental Breakthrough 151.2.4 In Situ Characterization 161.3 MOFs for Post-combustion Capture 301.3.1 Necessary Framework Properties for CO2 Capture 301.3.2 Assessing MOFs for CO2/N2 Separations 321.3.3 MOFs with Open Metal Coordination Sites (OMCs) 341.3.4 MOFs Containing Lewis Basic Sites 371.3.5 Stability and Competitive Binding in the Presence of H2O 451.4 MOFs for Pre-combustion Capture 481.4.1 Advantages of Pre-combustion Capture 481.4.2 Necessary Framework Properties for CO2 Capture 491.4.3 Potential MOF Candidates for CO2/H2 Separations 501.5 MOFs for Oxy-Fuel Combustion Capture 541.5.1 Necessary Framework Properties for O2/N2 Separations 541.5.2 Biological Inspiration for O2/N2 Separations in MOFs 551.5.3 Potential MOF Candidates for O2/N2 Separations 561.6 Future Perspectives and Outlook 61Acknowledgments 63References 632 METAL–ORGANIC FRAMEWORKS MATERIALS FOR POST-COMBUSTION CO2 CAPTURE 79Anne M. Marti2.1 Introduction: The Importance of Carbon Capture and Storage Technologies 792.1.1 Post-combustion CO2 Capture Technologies 802.1.2 Metal–Organic Frameworks: Potential for Post-combustion CCS 822.2 Metal–Organic Frameworks as Sorbents 842.2.1 Criteria for Choosing the Best CO2 Sorbent 842.2.2 Discussion of Defined Sorbent Criteria 872.3 Metal–Organic Framework Membranes for CCS 992.3.1 Membrane Performance Defined 992.3.2 MOF Membrane Fabrication 1022.4 Summary 104References 1043 NEW PROGRESS OF MICROPOROUS METAL–ORGANIC FRAMEWORKS IN CO2 CAPTURE AND SEPARATION 112Zhangjing Zhang, Jin Tao, Shengchang Xiang, Banglin Chen, and Wei Zhou3.1 Introduction 1123.2 Survey of Typical MOF Adsorbents 1163.2.1 CO2 Capture and Separation at Low Pressure 1163.2.2 CO2 Capture and Separation at High Pressure 1393.2.3 Capture CO2 Directly from Air 1403.2.4 CO2/CH4 Separation 1453.2.5 CO2/C2H2 Separation 1483.2.6 Photocatalytic and Electrochemical Reduction of CO2 1493.2.7 Humidity Effect 1523.3 Zeolite Adsorbents in Comparison with MOFs 1583.4 MOFs Membrane for CCS 1633.5 Summary and Outlook 165Acknowledgments 166References 1674 IN SITU DIFFRACTION STUDIES OF SELECTED METAL–ORGANIC FRAMEWORK MATERIALS FOR GUEST CAPTURE/EXCHANGE APPLICATIONS 180Winnie Wong-Ng4.1 Introduction 1804.1.1 Background 1804.1.2 In Situ Diffraction Characterization 1814.2 Apparatus for In Situ Diffraction Studies 1824.2.1 Single-Crystal Diffraction Applications 1824.2.2 Powder Diffraction Applications 1854.3 In Situ Single-Crystal Diffraction Studies of MOFs 1864.3.1 Thermally Induced Reversible Single Crystal-to-Single Crystal Transformation 1874.3.2 Structure Transformation Induced by Presence of Guests 1884.3.3 Dynamic CO2 Adsorption Behavior 1904.3.4 Unstable Intermediate Stage During Guest Exchange 1904.3.5 Mechanism of CO2 Adsorption 1924.4 Powder Diffraction Studies of MOFs 1934.4.1 Synchrotron/Neutron Diffraction Studies 1934.4.2 Laboratory X-ray Diffraction Studies 2044.5 Conclusion 207References 2075 ELECTROCHEMICAL CO2 CAPTURE AND CONVERSION 213Peng Zhang, Jingjing Tong, and Kevin Huang5.1 Introduction 2135.2 Current Electrochemical Methods for Carbon Capture and Conversion 2145.2.1 Ambient-Temperature Approach 2155.2.2 High-Temperature Approach 2185.3 Development of High-Temperature Permeation Membranes for Electrochemical CO2 Capture and Conversion 2245.3.1 Development of MECC Membranes 2245.3.2 Development of MOCC Membranes 2355.4 Summary and Outlook 255Acknowledgments 258References 2586 ELECTROCHEMICAL VALORIZATION OF CARBON DIOXIDE IN MOLTEN SALTS 267Huayi Yin and Dihua Wang6.1 Introduction 2676.2 Thermodynamic Analysis of Molten Salt Electrolytes 2696.2.1 Thermodynamic Analysis of Alkali Metal Carbonates 2696.2.2 Thermodynamic Analysis of Alkaline-Earth Metal Carbonates 2756.2.3 Thermodynamic Viewpoint of Variables Affecting Electrolytic Products 2776.2.4 Thermodynamic Analysis of Mixed Melts 2786.3 Electrochemistry of Cathode and Anode 2826.3.1 Electrochemical Reactions at the Cathode 2826.3.2 Electrochemical Reaction Pathway of CO2 and CO3 (C or CO?) 2856.3.3 Electrochemical Reaction at the Anode 2876.4 Applications of Electrolytic Products 2896.5 Conclusion and Prospects 289Acknowledgments 292References 2927 MICROSTRUCTURAL AND STRUCTURAL CHARACTERIZATION OF MATERIALS FOR CO2 STORAGE USING MULTI-SCALE X-RAY SCATTERING METHODS 296Greeshma Gadikota and Andrew Allen7.1 Introduction 2967.2 Experimental Investigations of Subsurface CO2 Trapping Mechanisms 2987.3 Comparison of Material Measurements Techniques for Microstructure Characterization 3007.4 Usaxs/Saxs Instrumentation 3027.5 Analyses of Ultrasmall- and Small-Angle Scattering Data 3047.5.1 Determination of the Volume Fractions, Mean Volumes, and Radius of Gyration Using Guinier Approximation and Scattering Invariant 3047.5.2 Determination of the Surface Area from the Porod Scattering Regime 3057.5.3 Shapes and Size Distributions 3057.5.4 Fractal Morphologies 3067.6 USAXS/SAXS/WAXS Characterization of CO2 Interactions with Na-Montmorillonite 3077.6.1 Experimental Methods 3077.6.2 Results and Discussion 3107.7 Summary 312Acknowledgments 313References 3138 CONTRIBUTION OF DENSITY FUNCTIONAL THEORY TO MICROPOROUS MATERIALS FOR CARBON CAPTURE 319Eric Cockayne8.1 Microporous Solids 3208.2 Overview of DFT 3238.2.1 Local Density Approximation 3248.2.2 General Gradient Approximation 3258.2.3 Meta-GGAs 3258.2.4 Hybrid Methods 3258.2.5 DFT+U 3268.2.6 Van der Waals (Dispersion) Forces 3278.2.7 Accuracy of DFT 3278.3 DFT: Applications 3288.3.1 CO2 Location and Binding Energetics 3298.3.2 Bandgap 3328.3.3 Elastic Properties 3328.3.4 Phonons 3338.3.5 Thermodynamics 3358.3.6 NMR 3368.3.7 Ab Initio Molecular Dynamics 3368.3.8 CO2 Diffusion 3378.4 Conclusions and Recommendations 337References 3389 COMPUTATIONAL MODELING STUDY OF MNO2 OCTAHEDRAL MOLECULAR SIEVES FOR CARBON DIOXIDE–CAPTURE APPLICATIONS 344I. Williamson, M. Lawson, E. B. Nelson, and L. Li9.1 Introduction 3449.2 Atomic Structure Versus Magnetic Ordering 3459.3 Pore Size and Dimensionality 3469.4 CO2 Sorption Behavior 3479.4.1 Experimental Observations 3479.4.2 DFT Studies 3489.5 Comparison of Cation Dopant Types 3489.5.1 Cation Effects on CO2 Sorption in OMS-2 3499.6 OMS-5 3519.7 Summary 353References 354Index 357

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