Crystalline Metal Oxide Catalysts

Preface
Contents
Contributors
1 Overview of Crystalline Metal Oxide Catalysts
	1.1 General Introduction
		1.1.1 Progress of Metal Oxide Catalyst Development: Toward Complexation and Crystalline State
		1.1.2 Structural Classification of Complex Metal Oxide Catalysts
	1.2 Structure Chemistry and Catalysis Chemistry of Crystalline Complex Metal Oxide Catalysts
		1.2.1 Simple Metal Oxides with Catalytic Function
		1.2.2 Crystalline Complex Metal Oxides with Catalytic Function
		1.2.3 Synthetic Chemistry of Crystalline Complex Metal Oxide Catalysts
	References
2 Catalysis Chemistry of Crystalline Complex Metal Oxide Catalysts
	2.1 Catalysis Chemistry of Crystalline Complex Metal Oxides
		2.1.1 Metastable State
		2.1.2 Dynamic Reversible Phase Transfer Under Catalysis (MvK Mechanism)
		2.1.3 Defect Structure and Ion-Conduction
		2.1.4 Valence Control and Mixed Valence
		2.1.5 Introducing Coordinatively Unsaturated State
		2.1.6 Catalytic Collaboration among Constituting Elements and Interplay of Different Structural Phases
		2.1.7 Crystal Facet Dependence of Catalytic Function
		2.1.8 Catalysis based on Molecularity of Discrete Structure
		2.1.9 Descriptors
	2.2 Catalysis Chemistry in Complexity
		2.2.1 Structure Difference Between Bulk and Surface of Complex Metal Oxides
		2.2.2 Difficulty in Determination of Active Site Number on Metal Oxide Surface
		2.2.3 Micro-Structure in Amorphous Complex Metal Oxides
		2.2.4 Structural Surface Material Formation
	References
3 Polyoxometalate Unit Assembling for Crystal Catalysts
	3.1 Introduction
		3.1.1 Polyoxometalates
		3.1.2 Structure of Polyoxometalates
		3.1.3 Scope and Limitations
	3.2 Design of Polyoxometalate Crystals
		3.2.1 Molecule Structure
		3.2.2 Polyoxometalate Unit-Based Crystal
	3.3 Perspective
	References
4 Mo-V-Based Crystalline Complex Metal Oxide Catalysts
	4.1 Introduction
	4.2 Mo-V-Based Oxide Catalysts for Selective Oxidations
		4.2.1 Development of Industrial Oxidation Catalysts
		4.2.2 Evolution of Crystalline Mo3VOx Catalysts
	4.3 Catalytic Property of Crystalline Mo3VOx
		4.3.1 Catalysis Field based on Crystal Structure
		4.3.2 Oxidation Catalysis for Ethane Oxidation
		4.3.3 Catalytically Active Structure for Acrolein Oxidation
	4.4 Conclusions and Future Outlook
	References
5 All-Inorganic Zeolitic Octahedral Metal Oxides
	5.1 General Introduction of Zeolitic Octahedral Metal Oxides
	5.2 Material Synthesis
		5.2.1 Conditions for Material Synthesis
		5.2.2 Design of Framework
	5.3 Advanced Structure Determination, Step by Step
		5.3.1 Structure Determination Using Single Crystal X-ray Analysis
		5.3.2 Structure Determination Using Powder X-ray Diffraction Analysis
		5.3.3 Structure Confirmation Using Atomic Resolution Electron Microscopy
	5.4 Typical Zeolitic Octahedral Metal Oxides
		5.4.1 ε-Keggin POM-Based ZOMOs
		5.4.2 Hexagon Unit-Based ZOMOs
		5.4.3 Cubane Unit-Based ZOMOs
	5.5 Properties and Applications
		5.5.1 Microporosity for Adsorption and Separation
		5.5.2 Redox Property for Catalysis and Battery
		5.5.3 Acidity for Catalysis
		5.5.4 Ion-Exchange Property for Ion Removal
	5.6 Perspective
	References
6 Position Control of Catalytic Elements in Zeolites
	6.1 Introduction and the Recent Trend in Zeolite Catalysis
		6.1.1 Zeolite Catalysts with Well-Controlled Position of Active Sites
		6.1.2 Determination of the Position of Catalytic Active Sites
		6.1.3 Recent Trend in Zeolite Catalysis
	6.2 Control and Evaluation of the Location of Heteroatom in the Zeolite Framework
		6.2.1 Aluminosilicates
		6.2.2 Metallosilicates
	6.3 Location, State, Size, and Reactivity of Metal Species in Zeolite
		6.3.1 Metal Cations in Zeolite
		6.3.2 Metal Clusters and Oxides in/on Zeolite
	6.4 Conclusions and Outlook
	References
7 Crystalline Support
	7.1 Introduction
		7.1.1 Structural Effect of the Support on Supported Metal Particles
		7.1.2 Electronic Effect of the Support on Supported Metal Particles
	7.2 12CaO7Al2O3 Electride
		7.2.1 Structural Properties of 12CaO·7Al2O3 Electride
		7.2.2 Catalytic Applications of 12CaO·7Al2O3 Electride
	7.3 Metal Oxide Bearing Heteroanion
		7.3.1 Oxyhydride
		7.3.2 Oxynitride-Hydride
	References
8 Crystalline Metal Oxide Catalysts for Organic Synthesis
	8.1 Catalyst Design of Crystalline Metal Oxides for Organic Synthesis
	8.2 Synthesis Method of Crystalline Metal Oxides
	8.3 Catalytic Application to Liquid-Phase Organic Reactions
		8.3.1 Simple Oxide
		8.3.2 Perovskite
		8.3.3 Spinel
		8.3.4 Metal Phosphate
		8.3.5 Others
	8.4 Concluding Remarks
	References
9 Crystal and Band Engineering in Photocatalytic Materials
	9.1 History of Photocatalytic Water Splitting Using Metal Oxide-Based Semiconductors
	9.2 Crystal Engineering of Metal Oxides for Efficient Water Splitting Under UV Light
		9.2.1 Layered Metal Oxides with Cation-Exchangeable Interlayer Spaces
		9.2.2 Metal Oxides with Tunnel Structures
		9.2.3 Highly Efficient Water Splitting on Perovskite-Type Metal Oxides
	9.3 Band Engineering of Metal Oxides for Achieving Visible-Light-Induced Water Splitting
		9.3.1 The Difficulty of Achieving Visible-Light-Induced Water Splitting Using Pristine Metal Oxides
		9.3.2 Cation-Doping into Perovskite-Type Metal Oxides
		9.3.3 Valence Band Engineering via s–p Interaction
		9.3.4 Mixed-Anion Oxides for Z-scheme Water Splitting Under Visible Light
		9.3.5 Mixed-Anion Oxides for One-Step Water Splitting Under Visible Light
		9.3.6 Layered Oxyhalides as Promising Photocatalysts for Visible-Light-Induced Water Splitting
	9.4 Conclusions and Perspective
	References
10 Metal Oxide Catalysts in Relation to Environmental Protection and Energy Conversion
	10.1 General Background for Environmental Protection and Energy Conversion
	10.2 CO and VOC Oxidations
		10.2.1 Overview
		10.2.2 Reaction Mechanism (Mars-Van Krevelen Mechanism)
		10.2.3 CeO2-Based Materials
		10.2.4 Perovskite Oxides
		10.2.5 Other Metal Oxides
	10.3 NO Oxidation and Reduction
		10.3.1 Overview
		10.3.2 Catalyst Materials
	10.4 Metal Oxides with Oxygen Storage Performance
		10.4.1 Overview
		10.4.2 CeO2–ZrO2 Solid Solution
		10.4.3 Perovskite and Layered Perovskite Oxides
		10.4.4 Brownmillerite Oxides
		10.4.5 Other Nonstoichiometric Oxides
	10.5 CH4 Conversion: Oxidative Coupling of Methane
		10.5.1 Overview
		10.5.2 Existing Potential Catalysts and OCM Reaction Mechanism
		10.5.3 Recent Progress in the Development of Complex Metal Oxide Catalysts
	References
11 Metal Oxide Catalysts for the Valorization of Biomass-Derived Sugars
	11.1 Introduction
		11.1.1 Need of Renewable Resources
		11.1.2 Biomass
		11.1.3 Metal Oxide Materials
	11.2 Lewis Acidic Amorphous Oxide and Determination of Structure–activity Relationship
		11.2.1 Bulk and Surface Properties of Nb2O5
		11.2.2 Sugar Dehydration with Niobic Acid
		11.2.3 Sugar Dehydration with Niobium Phosphate
		11.2.4 Sugar Dehydration with Amorphous and Low-Crystalline Ti-Based Oxides
		11.2.5 Limitations of Amorphous and Low-Crystalline Metal Oxide Catalysts
	11.3 Crystalline Metal Oxides for the Conversion of Biomass Derived Compounds
		11.3.1 Biomass Conversion with Crystalline Nb-Based Oxides
		11.3.2 Biomass Conversion with Crystalline Ti-Based Oxides
		11.3.3 Biomass Conversion with W-based Oxides
	11.4 Conclusion and Outlook
	References
12 The Rise of Catalysts Informatics
	12.1 Introduction
		12.1.1 Concept of Catalysts Informatics
		12.1.2 The Role of Informatics in Catalysis
	12.2 Catalysts Data
		12.2.1 The Growing Importance of Data
		12.2.2 Difficulties with Existing Data
		12.2.3 Structuring Data Through Ontology
	12.3 Designing Heterogeneous Catalysts via Machine Learning
	12.4 Catalysts Informatics Platform
		12.4.1 Concept of Platform
		12.4.2 Catalysts Acquisition by Data Science
	References
13 Recent Advances in Density Functional Theory (DFT) and Informatics Studies on Metal Oxide Surfaces
	13.1 Introduction
	13.2 DFT-Based Descriptors of Metal Oxides for Catalysis Informatics
		13.2.1 d-Band Center for Molecular Adsorption on Metal Surfaces
		13.2.2 Scaling Relationships Between Adsorption Energies
		13.2.3 Oxygen Vacancy Formation Energy (EOvac) as a Descriptor for Catalytic Behavior of Metal Oxides
		13.2.4 Acid–Base Properties of Metal Oxides
	13.3 Modeling of Metal Oxide Surfaces
		13.3.1 The Polarity of a Surface
		13.3.2 Automated Generation of Nonpolar Slabs
		13.3.3 Applications of Surface Model Generation
	13.4 Molecular Adsorption on Metal Oxide Surface: Perspectives from Frontier Orbital Theory and Catalysis Informatics
		13.4.1 A Frontier Orbital Theory Study on Adsorption Behavior of Various Molecules on TiO2 Surfaces
		13.4.2 Statistical Analysis of Molecular Adsorption on the TiO2 Perfect Surfaces
		13.4.3 Adsorption Behavior on the TiO2 Surface with O Vacancy
	References