Functional Materials for Electrocatalytic Energy Conversion

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Functional Materials for Electrocatalytic Energy Conversion
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Contents
Preface
Acknowledgments
About the Editors
1. Introduction
	Acknowledgment
	References
Part I. Advanced Functional Materials for Electrocatalytic Energy Conversion
	2. Density Functional Theory for Electrocatalytic Energy Conversion
		2.1 Introduction
		2.2 Computational Methods
			2.2.1 Reaction Free Energy
			2.2.2 Electronic Structures
		2.3 Application of DFT in Electrocatalysis
			2.3.1 Hydrogen Evolution Reaction
				2.3.1.1 Reaction Mechanism
				2.3.1.2 Detailed Computational Methods for HER
				2.3.1.3 Descriptors
				2.3.1.4 Structure–Activity Relationship
			2.3.2 Oxygen Reduction Reaction
				2.3.2.1 Reaction Mechanism
				2.3.2.2 Detailed Computational Methods for ORR
				2.3.2.3 Descriptors
				2.3.2.4 Structure–Activity Relationship
			2.3.3 Nitrogen Reduction Reaction
				2.3.3.1 Reaction Mechanism
				2.3.3.2 Detailed Computational Methods for NRR
				2.3.3.3 Descriptors
				2.3.3.4 Structure–Activity Relationship
		2.4 Conclusion
		Acknowledgment
		References
	3. Electrocatalytic Reaction Mechanism for Energy Conversion
		3.1 Introduction
		3.2 Electrochemical Parameters of Electrocatalysts
			3.2.1 Overpotential
			3.2.2 Faradic Efficiency
			3.2.3 Gibbs Free Energy
			3.2.4 Tafel Slope
			3.2.5 Turnover Frequency
			3.2.6 Exchange Current Density
		3.3 Fundamentals of Electrocatalytic HER
		3.4 Fundamentals of Electrocatalytic OER
		3.5 Fundamentals of Electrocatalytic ORR
		3.6 Fundamentals of Electrocatalytic CO2RR
		3.7 Fundamentals of Electrocatalytic NRR
		3.8 Summary
		References
Part II. Advanced Functional Materials for Electrocatalytic Hydrogen Evolution Reaction
	4. Metal‐Based Materials for Electrocatalytic Hydrogen Evolution Reaction
		4.1 Introduction
			4.1.1 Mechanism of the Electrocatalytic HER
			4.1.2 Theoretical Method for Describing the Efficient HER Catalyst
		4.2 Electrocatalytic HER Activity on Metal‐Based Materials
			4.2.1 PGM‐Based Materials
				4.2.1.1 Pt‐Based Materials
				4.2.1.2 Other PGM‐Based Materials
			4.2.2 Non‐PGM‐Based Materials
		4.3 Conclusion and Outlook
		Acknowledgment
		References
	5. Metal Compounds for Electrocatalytic Hydrogen Evolution Reaction
		5.1 Introduction
		5.2 Metal Compounds as HER Electrocatalysts
			5.2.1 Metal Chalcogenides
				5.2.1.1 Transition Metal Dichalcogenides
				5.2.1.2 Non‐Layered Metal Chalcogenides
			5.2.2 Transition Metal Oxides and Hydroxides
				5.2.2.1 Transition Metal Oxides
				5.2.2.2 Layered Transition Metal Hydroxides
			5.2.3 Transition Metal Carbides and Nitrides
				5.2.3.1 WxC
				5.2.3.2 MoxC
				5.2.3.3 CoxC
				5.2.3.4 MXenes
			5.2.4 Transition Metal Phosphide
				5.2.4.1 FePx
				5.2.4.2 MoP
				5.2.4.3 CoP
				5.2.4.4 NiP
		5.3 Conclusion and Outlook
		Acknowledgments
		References
	6. Carbon‐Based Materials for Electrocatalytic Hydrogen Evolution Reaction
		6.1 Introduction
		6.2 The Fundamentals of HER
			6.2.1 Mechanistic of HER
			6.2.2 Kinetics and Rate‐Determining Steps in HER
		6.3 HER Electrocatalysts of Carbon‐Based Materials
			6.3.1 Carbon‐Based Metal‐Free Electrocatalysts
				6.3.1.1 Acidic HER Performance
				6.3.1.2 Alkaline HER Performance
			6.3.2 Low‐Dimensional Carbon Material and Heteroatom‐Doped Carbon
				6.3.2.1 Carbon Quantum Dots
				6.3.2.2 Carbon Nanotube Catalysts for HER
				6.3.2.3 Graphene, N‐Doped Carbon, and g‐C3N4
			6.3.3 MOF‐Derived Electrocatalysts
			6.3.4 Atomic Metal Doping of Carbon Materials
			6.4 Summary
		References
	7. Porous Materials for Electrocatalytic Hydrogen Evolution Reaction
		7.1 Introduction
		7.2 Porous 1D Nanomaterials
		7.3 Porous 2D Nanomaterials
		7.4 Porous 3D Nanomaterials
		7.5 Conclusion and Outlook
		Acknowledgment
		References
Part III. Advanced Functional Materials for Electrocatalytic Oxygen Reduction Reaction
	8. Metal‐Based Materials for Electrocatalytic Oxygen Reduction Reaction
		8.1 Introduction
		8.2 Metal‐Based Materials for ORR
			8.2.1 Pt‐Based Materials for ORR
				8.2.1.1 Composition Regulation of Pt‐Based ORR Catalysts
				8.2.1.2 Structural Design of Pt‐Based Catalysts for ORR
			8.2.2 Non‐Pt‐Based Metal Materials for ORR
		8.3 Conclusion and Outlook
		Acknowledgment
		References
	9. Carbon‐Based Materials for Electrocatalytic Oxygen Reduction Reaction
		9.1 Introduction
		9.2 Carbon‐Based Materials for ORR
			9.2.1 Carbon‐Based Metal‐Free Materials for ORR
				9.2.1.1 Nitrogen‐Doped Carbon Nanomaterials
				9.2.1.2 Carbon Nanomaterials Doped with Non‐Nitrogen Heteroatoms
				9.2.1.3 Carbon Nanomaterials Co‐Doped with Heteroatoms
			9.2.2 Carbon‐Based Nonprecious Metal Single‐Atom Catalyst
				9.2.2.1 Fe‐Based Single‐Atom Catalyst
				9.2.2.2 Non‐Fe‐Based Single‐Atom Catalyst
				9.2.2.3 Bimetallic Single‐Atom Catalyst
			9.2.3 Carbon‐Based Non‐Noble Metals for ORR
		9.3 Conclusion and Outlook
		Acknowledgment
		References
	10. Porous Materials for Electrocatalytic Oxygen Reduction Reaction
		10.1 Introduction
		10.2 Noble Metal‐Based Porous ORR Catalysts
			10.2.1 Pt‐Based Porous ORR Catalysts
			10.2.2 Pd‐Based Porous ORR Catalysts
			10.2.3 Other Precious Metal‐Based Porous ORR Catalysts
		10.3 Transition Metal‐Based Porous ORR Catalysts
			10.3.1 Transition Metal/Carbon Composite Porous ORR Catalysts
			10.3.2 Transition Metal Oxide/Carbon Composite Porous ORR Catalysts
			10.3.3 Transition Metal/Carbon and Nitrogen Composite Porous ORR Catalysts
		10.4 Carbon‐Based Metal‐Free Porous ORR Catalyst
			10.4.1 Nitrogen‐Doped Carbon‐Based Porous ORR Catalysts
			10.4.2 Heteroatom Co‐Doped Carbon‐Based Porous ORR Catalysts
			10.4.3 Undoped Carbon‐Based Porous ORR Catalysts
		10.5 Summary
		References
Part IV. Advanced Functional Materials for Electrocatalytic Oxygen Evolution Reaction
	11. Metal‐Based Materials for Electrocatalytic Oxygen Evolution Reaction
		11.1 Introduction
		11.2 Metal Single‐Atom Materials
		11.3 Metal Alloys Materials
		References
	12. Metallic Compounds for Electrocatalytic Oxygen Evolution Reaction
		12.1 Introduction
		12.2 Metal Oxides and Their Supported Single‐Atom/Nanoparticle Materials
			12.2.1 Metal Oxides
			12.2.2 Metal Oxide‐Supported Nanoparticle Materials
			12.2.3 Metal Oxide‐Supported Single‐Atom Materials
		12.3 Metal Hydroxides and Their Supported Single‐Atom/Nanoparticle Materials
			12.3.1 Metal Hydroxides
			12.3.2 Metal Hydroxide‐Supported Nanoparticle Materials
			12.3.3 Metal Hydroxide‐Supported Single‐Atom Materials
		12.4 Conclusion and Perspective
		Acknowledgments
		References
	13. Porous Materials for Electrocatalytic Oxygen Evolution Reaction
		13.1 Introduction
		13.2 Metal–Organic Frameworks (MOFs) for OER
			13.2.1 Pristine MOFs for OER
				13.2.1.1 Mixed‐Metal Node Engineering
				13.2.1.2 Ligand‐Based Modification Engineering
				13.2.1.3 Structure Engineering
			13.2.2 MOF Composites for OER
				13.2.2.1 MOF/Support Composites
				13.2.2.2 MOF/Active Species Composites
			13.2.3 MOF Derivatives for OER
				13.2.3.1 M–N–PC for OER
				13.2.3.2 MOs for OER
				13.2.3.3 Other Composites for OER
		13.3 Covalent–Organic Frameworks (COFs) for OER
			13.3.1 Pristine COFs for OER
				13.3.1.1 Metal‐Free COFs for OER
				13.3.1.2 Metal Sites Containing COFs for OER
			13.3.2 COF Composites for OER
				13.3.2.1 Carbon Materials Supporting COF for OER
				13.3.2.2 Metal Hybrids Containing COF for OER
			13.3.3 COF Derivatives for OER
		13.4 Summary and Perspective
		Acknowledgment
		References
Part V. Advanced Functional Materials for Electrocatalytic CO2 Reduction Reaction
	14. Cu‐Based Metal Materials for Electrocatalytic CO2 Reduction Reaction
		14.1 Introduction
		14.2 Cu‐Based Metal Materials for Electrocatalytic CO2 Reduction
			14.2.1 Cu‐Based Bimetal Materials for Electrocatalytic CO2 Reduction
				14.2.1.1 Cu–Co
				14.2.1.2 Cu–Ni
				14.2.1.3 Cu–Ga
				14.2.1.4 Cu–Ce
				14.2.1.5 Cu–Bi
				14.2.1.6 Cu–In
				14.2.1.7 Cu–Zn
				14.2.1.8 Cu–Al
				14.2.1.9 Cu–Au
				14.2.1.10 Cu–Ag
			14.2.2 Cu‐Based Trimetallic Materials for Electrocatalytic CO2 Reduction
		14.3 Conclusion and Outlook
		Acknowledgment
		References
	15. Non‐Cu Metal‐Based Materials for Electrocatalytic CO2 Reduction Reaction
		15.1 Introduction
		15.2 Non‐Cu Metal‐Based Catalyst for Electrocatalytic CO2 Reduction
			15.2.1 Monometallic catalysts
			15.2.2 Multimetallic Catalysts
		15.3 Non‐Cu Metal Compounds
			15.3.1 Metal Oxides
			15.3.2 Metal Chalcogenides
			15.3.3 Metal Carbides and Nitrides
		15.4 Non‐Cu Metal‐Based Molecular Catalysts
			15.4.1 Molecular Catalysts
			15.4.2 Single‐Site M–N–C Catalysts
		15.5 Concluding Remarks and Outlook
		Acknowledgment
		References
	16. Carbon‐Based Materials for Electrocatalytic CO2 Reduction Reaction
		16.1 Introduction
		16.2 Fundamentals of Electrochemical CO2 Reduction
		16.3 Categories of Carbon‐Based Electrocatalysts
			16.3.1 Metal‐Free Carbon
				16.3.1.1 Graphene Materials
				16.3.1.2 Carbon Nanotubes
				16.3.1.3 Nanodiamond
				16.3.1.4 Graphitic Carbon Nitride (g‐C3N4)
			16.3.2 Metal–N–C SACs
			16.3.3 Metal/Carbon Composites
				16.3.3.1 Carbon‐Supported Metal/Alloy
				16.3.3.2 Graphitic‐Layer‐Encapsulated Metal/Alloy
		16.4 Strategies for Modulation of Carbon‐Based Electrocatalysts
			16.4.1 Group Functionalization
			16.4.2 Heteroatom Doping
			16.4.3 Coordination Environment Control
			16.4.4 Defects Control
		16.5 Challenges for Carbon‐Based CO2RR Electrocatalysts
			16.5.1 In Situ Characterization
			16.5.2 Commercialization
		16.6 Summary and Outlook
		References
	17. Porous Materials for CO2RR
		17.1 Introduction
		17.2 Metal–Organic Frameworks (MOFs)
			17.2.1 Porphyrin‐Based Metal–Organic Framework
			17.2.2 Zinc Imidazolate Frameworks (ZIFs)
		17.3 Covalent Organic Frameworks (COFs)
			17.3.1 Porphyrin Covalent Organic Framework
			17.3.2 Phthalocyanine Covalent Organic Framework
			17.3.3 Metal Bipyridyl COFs
		17.4 MOF/COF‐Derived Porous Materials
			17.4.1 Copper‐Based MOF/COF‐Derived Porous Materials
			17.4.2 Nickel‐Based MOF/COF‐Derived Porous Material
		17.5 Summary and Prospect
		Acknowledgments
		References
	18. Cu‐Based Compounds for Electrocatalytic CO2 Reduction Reaction
		18.1 Cu‐Based Compounds for Electrocatalytic CO2 Reduction
			18.1.1 Copper(II) Oxide (CuO)
			18.1.2 Cuprous(I) Oxide (Cu2O)
			18.1.3 Copper(II) Sulfide (CuS)
			18.1.4 Copper(I) Sulfide (Cu2S)
			18.1.5 Copper Nitrides (Cu3N)
			18.1.6 Conclusion and Outlook
		References
Part VI. Advanced Functional Materials for Electrocatalytic Nitrogen Reduction Reaction
	19. Metal‐Based Nanomaterials for Electrocatalytic Nitrogen Reduction Reaction
		19.1 Introduction
		19.2 Precious Metal‐Based Catalysts
			19.2.1 Pt‐ and Pd‐Based Catalysts
			19.2.2 Au‐Based Catalysts
			19.2.3 Ru‐ and Rh‐Based Catalysts
		19.3 Non‐Noble Transition Metal‐Based Catalysts
			19.3.1 Mo‐Based Catalysts
			19.3.2 Co‐Based Catalysts
			19.3.3 Fe‐Based Catalysts
		19.4 Center Metal‐Coordinated Catalysts
			19.4.1 MOF‐ and COF‐Based Catalysts
			19.4.2 Metal Complex‐Based Catalysts
		19.5 Conclusion and Outlook
		Acknowledgment
		References
	20. Carbon‐Based Materials for Electrocatalytic N2 Reduction Reaction
		20.1 Introduction
		20.2 Heteroatom‐Doping Carbon‐Based Materials (HDCBMs)
		20.3 Vacancy‐Abundant Carbon Nitride Materials
		20.4 Metal–Carbon Composite Materials
		20.5 Conclusion and Outlook
		References
	21. Porous Materials for NRR
		21.1 Introduction
		21.2 Porous Metal‐Based Materials for NRR
			21.2.1 Porous Au‐Based Electrocatalyst
			21.2.2 Porous Pd‐Based Electrocatalyst
			21.2.3 Porous Ru‐Based Electrocatalyst
			21.2.4 Other Porous Noble‐Based Electrocatalysts
			21.2.5 Porous Non‐Noble‐Based Electrocatalysts
		21.3 Metal–Organic Frameworks for NRR
			21.3.1 Pristine MOF Electrocatalyst
			21.3.2 MOF Composite Electrocatalyst
			21.3.3 MOF‐Derived Electrocatalyst
				21.3.3.1 MOF‐Derived Metal Composite Electrocatalyst
				21.3.3.2 MOF‐Derived Carbon‐Based Electrocatalyst
		21.4 Covalent Organic Frameworks (COFs) for NRR
		21.5 Conclusion and Outlook
		Acknowledgment
		References
Part VII. Advanced Functional Materials for Liquid Fuel Oxidation
	22. Metal‐Based Materials for LFO
		22.1 Introduction
		22.2 Reaction Pathway
			22.2.1 Methanol Oxidation Reaction
			22.2.2 Ethanol Oxidation Reaction
			22.2.3 Ethylene Glycol Oxidation Reaction
			22.2.4 Glycerol Oxidation Reaction
			22.2.5 Formic Acid Oxidation Reaction
			22.2.6 HMF Oxidation Reaction
		22.3 Advanced Metal‐Based Electrocatalysts
			22.3.1 Pt‐Based Electrocatalysts
				22.3.1.1 Methanol Oxidation Reaction (MOR)
				22.3.1.2 Ethanol Oxidation Reaction (EOR)
			22.3.2 Pd‐Based Electrocatalysts
				22.3.2.1 Methanol Oxidation Reaction (MOR)
				22.3.2.2 Ethanol Oxidation Reaction (EOR)
				22.3.2.3 Ethylene Glycol Oxidation Reaction (EGOR)
				22.3.2.4 Glycerol Oxidation Reaction (GOR)
				22.3.2.5 Formic Acid Oxidation Reaction (FAOR)
			22.3.3 Other Noble Metal‐Based Electrocatalysts
				22.3.3.1 Advanced Au‐Based Catalysts for LFO
				22.3.3.2 Advanced Rh‐Based Catalysts for LFO
		22.4 Summary and Perspectives
		References
	23. Non‐Noble Metal‐Based Materials for Electrocatalytic Liquid Fuel Oxidation
		23.1 Introduction
		23.2 Non‐Noble Metal Catalysts are Used for Electrocatalytic Oxidation of Liquid Fuels
			23.2.1 Single Metal Catalyst
			23.2.2 Transition Metal Oxides
			23.2.3 Transition Metal Hydroxides
			23.2.4 Transition Metal Phosphide
			23.2.5 Transition Metal Sulfides
			23.2.6 Transition Metal Nitrides
		23.3 Conclusion and Outlook
		Acknowledgment
		References
	24. Nonmetal Materials for Electrocatalytic Liquid Fuel Oxidation
		24.1 Introduction
		24.2 Synthetic Strategies for Heteroatom‐Doped Carbon Materials
			24.2.1 Hard‐Templating Synthesis
			24.2.2 Soft‐Templating Synthesis
			24.2.3 Template‐Free Synthesis
		24.3 Heteroatom‐Doped Carbon Materials for HzOR
		24.4 Conclusion and Outlook
		Acknowledgment
		References
Part VIII. Advanced Functional Materials for Electrocatalytic Biomass Conversion
	25. Metal‐Based Materials for Electrocatalytic Biomass Conversion
		25.1 Introduction
		25.2 Morphology Control
		25.3 Heteroatom Doping
		25.4 Defect Engineering
		25.5 Heterostructuring
		25.6 Single‐Atom Modification
		25.7 Challenges and Prospects of Metal‐Based Materials in Electrocatalytic Biomass Conversion
		References
	26. Porous Materials for Electrocatalytic Biomass Conversion
		26.1 Introduction
		26.2 Porous Materials for Biomass Oxidation Reaction
		26.3 Porous Materials for Biomass Reduction Reaction
		26.4 Conclusion and Outlook
		Acknowledgment
		References
	27. Summary and Perspective
Index