Chapter
2.2.2 New Insights on the Use of Electrolyte
2.2.3 Functional Separators
2.2.4 Solid‐State Electrolytes
2.3 Challenges and Perspectives
Chapter 3 Li–Air Batteries: Discharge Products
3.2 Discharge Products in Aprotic Li–O2 Batteries
3.2.1 Peroxide‐based Li–O2 Batteries
3.2.1.1 Electrochemical Reactions
3.2.1.2 Crystalline and Electronic Band Structure of Li2O2
3.2.1.3 Reaction Mechanism and the Coexistence of Li2O2 and LiO2
3.2.2 Superoxide‐based Li–O2 Batteries
3.2.3 Problems and Challenges in Aprotic Li–O2 Batteries
3.2.3.1 Decomposition of the Electrolyte
3.2.3.2 Degradation of the Carbon Cathode
3.3 Discharge Products in Li–Air Batteries
3.3.1 Challenges to Exchanging O2 to Air
3.3.2 Effect of Water on Discharge Products
3.3.2.1 Effect of Small Amount of Water
3.3.2.2 Aqueous Li–O2 Batteries
3.3.3 Effect of CO2 on Discharge Products
3.3.4 Current Li–Air Batteries and Perspectives
Chapter 4 Electrolytes for Li–O2 Batteries
4.1 General Li–O2 Battery Electrolyte Requirements and Considerations
4.1.3 Dimethyl Sulfoxide (DMSO) and Sulfones
4.1.7 Solid‐State Electrolytes
Chapter 5 Li–Oxygen Battery: Parasitic Reactions
5.1 The Desired and Parasitic Chemical Reactions for Li–Oxygen Batteries
5.2 Parasitic Reactions of the Electrolyte
5.2.1 Nucleophilic Attack
5.2.2 Autoxidation Reaction
5.2.4 Proton‐mediated Parasitic Reaction
5.2.5 Additional Parasitic Chemical Reactions of the Electrolyte: Reduction Reaction
5.3 Parasitic Reactions at the Cathode
5.3.1 The Corrosion of Carbon in the Discharge Process
5.3.2 The Corrosion of Carbon in the Recharge Process
5.3.3 Catalyst‐induced Parasitic Chemical Reactions
5.3.4 Alternative Cathode Materials and Corresponding Parasitic Chemistries
5.3.5 Additives and Binders
5.4 Parasitic Reactions on the Anode
5.4.1 Corrosion of the Li Metal
5.4.2 SEI in the Oxygenated Atmosphere
5.4.3 Alternative Anodes and Associated Parasitic Chemistries
5.5 New Opportunities from the Parasitic Reactions
Chapter 6 Li–Air Battery: Electrocatalysts
6.2 Types of Electrocatalyst
6.2.1 Carbonaceous Materials
6.2.1.1 Commercial Carbon Powders
6.2.1.2 Carbon Nanotubes (CNTs)
6.2.1.4 Doped Carbonaceous Material
6.2.2 Noble Metal and Metal Oxides
6.2.3 Transition Metal Oxides
6.2.3.1 Perovskite Catalyst
Chapter 7 Lithium–Air Battery Mediator
7.1 Redox Mediators in Lithium Batteries
7.1.1 Redox Mediators in Li–Air Batteries
7.1.2 Redox Mediators in Li‐ion and Lithium‐flow Batteries
7.1.2.1 Overcharge Protection in Li‐ion Batteries
7.1.2.2 Redox Targeting Reactions in Lithium‐flow Batteries
7.2 Selection Criteria and Evaluation of Redox Mediators for Li–O2 Batteries
7.2.3 Reaction Kinetics and Mass Transport Properties
7.2.4 Catalytic Shuttle vs Parasitic Shuttle
7.3.1 LiI (Lithium Iodide)
7.3.2 LiBr (Lithium Bromide)
7.3.3 Nitroxides: TEMPO (2,2,6,6‐Tetramethylpiperidinyloxyl) and Others
7.3.4 TTF (Tetrathiafulvalene)
7.3.5 Tris[4‐(diethylamino)phenyl]amine (TDPA)
7.3.6 Comparison of the Reported Charge Mediators
7.4.1 Iron Phthalocyanine (FePc)
7.4.2 2,5‐Di‐tert‐butyl‐1,4‐benzoquinone (DBBQ)
7.5 Conclusion and Perspective
Chapter 8 Spatiotemporal Operando X‐ray Diffraction Study on Li–Air Battery
8.1 Microfocused X‐ray Diffraction (μ‐XRD) and Li–O2 Cell Experimental Setup
8.2 Study on Anode: Limited Reversibility of Lithium in Rechargeable LAB
8.3 Study on Separator: Impact of Precipitates to LAB Performance
8.4 Study on Cathode: Spatiotemporal Growth of Li2O2 During Redox Reaction
Chapter 9 Metal–Air Battery: In Situ Spectroelectrochemical Techniques
9.1.1 In Situ Raman Spectroscopy for Metal–O2 Batteries
9.1.3 Practical Considerations
9.1.3.1 Electrochemical Roughening
9.1.3.2 Addressing Inhomogeneous SERS Enhancement
9.1.4 In Situ Raman Setup
9.1.5 Determination of Oxygen Reduction and Evolution Reaction Mechanisms Within Metal–O2 Batteries
9.2 Infrared Spectroscopy
9.2.2 IR Studies of Electrochemical Interfaces
9.2.3 Infrared Spectroscopy for Metal–O2 Battery Studies
9.3 UV/Visible Spectroscopic Studies
9.3.1 UV/Vis Spectroscopy
9.3.2 UV/Vis Spectroscopy for Metal–O2 Battery Studies
9.4 Electron Spin Resonance
9.4.2 Deployment of Electrochemical ESR in Battery Research
Chapter 10 Zn–Air Batteries
10.5.1 Structure of Air Electrode
10.5.2 Oxygen Reduction Reaction
10.5.3 Oxygen Evolution Reaction
10.5.4.1 Noble Metals and Alloys
10.5.4.2 Transition Metal Oxides
10.5.4.3 Inorganic–Organic Hybrid Materials
10.5.4.4 Metal‐free Materials
10.6 Conclusions and Outlook
Chapter 11 Experimental and Computational Investigation of Nonaqueous Mg/O2 Batteries
11.2 Experimental Studies of Magnesium/Air Batteries and Electrolytes
11.2.1 Ionic Liquids as Candidate Electrolytes for Mg/O2 Batteries
11.2.2 Modified Grignard Electrolytes for Mg/O2 Batteries
11.2.3 All‐inorganic Electrolytes for Mg/O2 Batteries
11.2.4 Electrochemical Impedance Spectroscopy
11.3 Computational Studies of Mg/O2 Batteries
11.3.1 Calculation of Thermodynamic Overpotentials
11.3.2 Charge Transport in Mg/O2 Discharge Products
Chapter 12 Novel Methodologies to Model Charge Transport in Metal–Air Batteries
12.2 Modeling Electrochemical Systems with GPAW
12.2.1 Density Functional Theory
12.2.2 Conductivity from DFT Data
12.2.4 Charge Transfer Rates with Constrained DFT
12.2.4.1 Marcus Theory of Charge Transfer
12.2.4.3 Polaronic Charge Transport at the Cathode
12.2.5 Electrochemistry at Solid–Liquid Interfaces
12.2.5.1 Modeling the Electrochemical Interface
12.2.5.2 Implicit Solvation at the Electrochemical Interface
12.2.5.3 Generalized Poisson–Boltzmann Equation for the Electric Double Layer
12.2.5.4 Electrode Potential Within the Poisson–Boltzmann Model
12.2.6 Calculations at Constant Electrode Potential
12.2.6.1 The Need for a Constant Potential Presentation
12.2.6.2 Grand Canonical Ensemble for Electrons
12.2.6.3 Fictitious Charge Dynamics
12.2.6.4 Model in Practice
12.3 Second Principles for Material Modeling
12.3.1 The Energy in SP‐DFT
12.3.2 The Lattice Term ((0))
12.3.3 Electronic Degrees of Freedom
12.3.4 Model Construction
12.3.5 Perspectives on SP‐DFT
Chapter 13 Flexible Metal–Air Batteries
13.2 Flexible Electrolytes
13.2.1 Aqueous Electrolytes
13.2.1.1 PAA‐based Gel Polymer Electrolyte
13.2.1.2 PEO‐based Gel Polymer Electrolyte
13.2.1.3 PVA‐based Gel Polymer Electrolyte
13.2.2 Nonaqueous Electrolytes
13.2.2.1 PEO‐based Polymer Electrolyte
13.2.2.2 PVDF‐HFP‐based Polymer Electrolyte
13.2.2.3 Ionic Liquid Electrolyte
13.4.1 Modified Stainless Steel Mesh
13.4.2 Modified Carbon Textile
13.4.4 Graphene‐based Cathode
13.4.5 Other Composite Electrode
13.5.1 Sandwich Structure
Chapter 14 Perspectives on the Development of Metal–Air Batteries
14.1.4 The Reaction Mechanisms
14.1.5 The Development of Solid‐state Li–O2 Battery
14.1.6 The Development of Flexible Li–O2 Battery
Metal-Air Batteries
：Fundamentals and Applications
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