Energy Storage and Conversion Materials: Properties, Methods, and Applications

Cover
Half Title
Title Page
Copyright Page
Contents
Preface
Acknowledgment
Editors
Contributors
1. Introduction
1.1 Introduction
1.2 Methods
1.2.1 Simulations
1.2.1.1 First-Principle Calculations
1.2.1.2 Molecular Dynamics Calculations
1.2.2 Machine Learning
1.2.3 Experimental Measurements
1.2.3.1 X-ray Diffraction (XRD) Spectroscopy
1.2.3.2 Scanning Tunneling Microscopy (STM) and Tunneling Electron Microscopy (TEM)
1.2.3.3 Scanning Tunneling Spectroscopy (STS) and Angle-Resolved Photoemission Spectroscopy (ARPES)
References
2. Molecular Dynamics Simulation of Amorphous Silicon Anode in Li-Ion Batteries
2.1 Introduction
2.2 Computational Details
2.3 Results and Discussions
2.3.1 Microscopic Evolution of Amorphous Silicon Lithiation
2.3.2 The Kinetic Process of Silicon Lithiation from a Macroscopic Point of View
2.3.3 Origin of the Critical Size in Crystalline/Amorphous Silicon
2.4 Conclusions
References
3. Rich Intercalations in Graphite Magnesium Compounds
Preface
3.1 Layered Graphite Group-II-Related Compounds
3.2 Featured Hole and Electron States with Host and Guest Atom Dominances
3.3 Unusual Intralayer ad Interlayer Charge Density Distributions
3.4 Atom- and Orbital-Decomposed van Hove Singularities
3.5 Lithium-, Lithium-Sulfur-, Sodium-, Magnesium-, Aluminum-, and Iron-Related Batteries
3.6 Summaries
References
4. Na-Intercalation Compounds and Na-Ion Batteries
4.1 Introduction
4.2 Recent Development
4.3 Fundamental Physical and Electronic Properties of Na-Intercalation Compounds
4.3.1 Geometric Structure
4.3.2 Band Structure
4.3.3 Density of States
4.3.4 Spatial Charge Distribution
4.4 Outlook of Na-Ion Batteries
Acknowledgments
References
5. Electronic Properties of LiLaTiO4 Compound
5.1 Quantum Quasiparticles in LiLaTiO4 Electrolyte Compound
5.2 Rich Energy Spectra and Wave Functions with Ferromagnetic Configurations
5.3 Complicated Charge and Spin Density Distributions
5.4 [s, p, d, f]- and Spin-Induced Merged van Hove Singularities
5.5 Multi-Atom, Active-Orbital-, and Spin-Created Diverse Quasiparticles
5.6 Concise Conclusions: Charge- and Spin-Dominated Composite Quasiparticles
References
6. Electronic Properties of Li2S-Si Heterojunction
6.1 Introduction and Motivation
6.2 Computational Details
6.3 Results and Discussions
6.3.1 Geometric Structure
6.3.2 Electronic Properties
6.4 Conclusions and Perspectives
Acknowledgments
References
7. Electronic and Magnetic Properties of LiMnO2 Compound
7.1 Introduction
7.2 Computational Details
7.3 Electronic Properties
7.4 Magnetic Properties
7.5 Conclusion
References
8. Surface Property of High-Voltage Cathode LiNiPO4 in Lithium-Ion Batteries: A First-Principles Study
8.1 Lithium-Ion Battery
8.2 General Cathode Materials and the Stability at High Voltage
8.3 Cation Doping and Surface Coating Effect on the High Voltage Cathode
8.4 Cathode Surface and Interface Properties
8.5 Calculation Method
8.6 LNP Surface Properties
8.6.1 LNP Bulk and Surface Model
8.6.2 Property Analysis
8.7 Conclusion
Acknowledgments
References
9. Introductory to Machine Learning Method and Its Applications in Li-Ion Batteries
9.1 Introduction
9.2 Methodology
9.2.1 Target Identification
9.2.2 Data Collection
9.2.3 Data Processing
9.2.4 Feature Engineering
9.2.5 ML Algorithms and Models
9.2.5.1 Regression Algorithm
9.2.5.2 Support Vector Machine (SVM)
9.2.5.3 K Nearest Neighbor (k-NN) Algorithm
9.2.5.4 Tree-Based Algorithm
9.2.5.5 Deep Learning
9.2.5.6 Cross-Validation (CV)
9.2.5.7 Leave-p-Out (LPO) Cross-Validation
9.2.5.8 K-Fold Cross-Validation
9.2.5.9 Bootstrap Cross-Validation
9.3 Applications
9.3.1 Introduction to LIBs
9.3.2 ML on LIBs
9.4 Conclusion
References
10. SnOx (x=0,1,2) and Mo Doped SnO2 Nanocomposite as Possible Anode Materials in Lithium-Ion Battery
10.1 Introduction
10.2 Experimental
10.2.1 Synthesis of Graphene Oxide
10.2.2 Synthesis of RGO/SnOx by Chemical Treatment
10.2.3 Synthesis of Mo-SnO2/rGO Composite
10.2.4 Characterization of RGO/SnOx and Mo-SnO2/rGO Composite
10.2.5 Electrochemical Analysis
10.3 Results and Discussion
10.3.1 RGO-SnOx Nanocomposite
10.3.2 Mo Doped SnO2-RGO Nanocomposite
10.4 Conclusions
Acknowledgment
References
11. Polymer Electrolytes Based on Ionic Liquid and Poly(ethylene glycol) via in-situ Photopolymerization of Lithium-Ion Batteries
11.1 Introduction
11.2 Experiments
11.2.1 Materials
11.2.2 Preparation of Brominated PEG Polymer (Br-PEG400-Br)
11.2.3 Synthesis of PEG-Containing poly(ionic liquids) Cross-Linker (VIm-PEG400-VIm)
11.2.4 Preparation of the Solid-State Polymer Electrolytes
11.2.5 Characterization
11.2.6 Electrochemical Measurements
11.3 Results and Discussion
11.4 Conclusions
References
12. Synthesis of Multiporous Carbons with Biomaterials for Applications in Supercapacitors and Capacitive Deionization
12.1 Introduction
12.2 Waste WCS Carbon Source for Multiporous Carbons
12.2.1 Biomass Materials as a Carbon Source for Multiporous Carbon Preparation
12.2.2 Biomass Material as an Activating Agent for Preparing Porous Carbons
12.2.2.1 Eggshells
12.3 Preparation and Characterization of Multiporous Carbons
12.3.1 Multiporous Carbons Produced with a WCSB Carbon Source
12.3.2 Preparation of Nitrogen-Doped Multiporous Carbons Using Wasted Eggshells
12.3.3 Multiporous Carbon for Supercapacitor Applications
12.3.3.1 Cycle Life and Safety of a Multiporous Carbon Supercapacitor
12.3.4 Multiporous Carbons for CDI Applications
12.3.4.1 Study of Porous Carbons with Different Pore Sizes for CDI Applications
12.4 Conclusion
References
13. Low-Dimensional Heterostructure-Based Solar Cells
13.1 Introduction
13.2 Background and Synthetic Methods
13.2.1 History
13.2.2 Synthesis of 1D Materials with Top-Down Approach
13.2.3 Synthesis of 1D Materials with Bottom-Up Approach
13.2.4 Synthesis of 2D Materials with Top-Down Approach
13.3 Background of Low-D Materials in PVs
13.4 Applications of 1D Materials in PVs
13.5 Applications of 2D Materials in PVs
13.6 Applications of Mixed-Dimensional Materials in PVs
13.7 Conclusion and Outlook
References
14. Towards High Performance Indoor Dye-Sensitized Photovoltaics: A Review of Electrodes and Electrolytes Development
14.1 Introduction
14.2 Optimization of the DSSC Components
14.3 Photoelectrode Materials
14.3.1 Compact TiO2 Layer
14.3.2 TiO2 Layer Thickness
14.3.3 TiO2 Particle Size
14.3.4 TiO2 Layer Architecture
14.3.5 Photosensitizers
14.4 Polymer Gel and Printable Electrolytes
14.4.1 Electrolyte Solvents
14.4.2 Redox Couples
14.4.3 Polymer Gel Electrolytes
14.4.4 Printable Electrolytes
14.5 Counter Electrode Materials for DSSCs
14.5.1 Platinum-Based CEs
14.5.2 Poly(3,4-ethylenedioxythiophene)-Based CEs
14.6 Summary and Conclusion
Acknowledgment
References
15. Progress and Prospects of Intermediate-Temperature Solid Oxide Fuel Cells
15.1 Introduction
15.2 Anode Material
15.2.1 Ni-YSZ Cermet Anode Materials
15.2.2 Ni-Ceria Cermet Anode Materials
15.2.3 Perovskite Structure
15.2.4 Pyrochlores
15.3 Solid Electrolytes Material
15.3.1 Stabilized Zirconium Oxide
15.3.2 Bismuth Oxide
15.3.3 Doped Cerium Oxide
15.4 Cathode Material
15.4.1 Perovskite Structure
15.4.2 Mixed Ionic-Electronic Conductor (MIEC)
15.5 Summary
References
16. Concluding Remarks
References
17. Energy Resources and Challenges
17.1 Challenges of Basic and Applied Sciences
17.2 Ion-Based Batteries
17.3 Optical Electronics
17.4 Wind Force Fields
17.5 Hydrogen Energies
17.6 Water Resources
17.7 Nature Gases
17.8 Nuclear Powers
17.9 Coal Minerals
17.10 Underground Thermals
17.11 Other Chemical Materials
17.12 Significant Applications: Semiconductor Chips
References
18. Problems under Classical and Quantum Pictures
18.1 Graphite/Graphene/Carbon Nanotubes/Graphene Nanoribbons
References
Index