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

Description

This book explores the fundamental properties of a wide range of energy storage and conversion materials, covering mainstream theoretical and experimental studies and their applications in green energy. It presents a thorough investigation of diverse physical, chemical, and material properties of rechargeable batteries, supercapacitors, solar cells, and fuel cells, covering the development of theoretical simulations, machine learning, high-resolution experimental measurements, and excellent device performance. Covers potential energy storage (rechargeable batteries and supercapacitors) and energy conversion (solar cells and fuel cells) materials Develops theoretical predictions and experimental observations under a unified quasi-particle framework Illustrates up-to-date calculation results and experimental measurements Describes successful synthesis, fabrication, and measurements, as well as potential applications and near-future challenges Promoting a deep understanding of basic science, application engineering, and commercial products, this work is appropriate for senior graduate students and researchers in materials, chemical, and energy engineering and related disciplines. 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