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• Topics in Applied Physics Series [More in this series]
• Topics in Applied Physics Series ; v.150 [More in this series]

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Contents

• Intro
• Foreword
• Contents
• Contributors
• Introduction: Battery Materials: Bringing It All Together for Tomorrow's Energy Storage Needs
• 1 Computational Design of Battery Materials
• 2 Battery Materials as Key Enablers of Contemporary Technosocieties
• 3 Objectives of Battery Materials Design
• 4 Interdisciplinary Aspects of Battery Materials Design
• References
• Atomistic Simulations of Battery Materials and Processes
• 1 Introduction
• 2 Structure and Ionic Diffusion in PEO-LiTFSI Polymer Electrolyte: Effect of Temperature, Molecular Weight, and Ionic Concentration
• 3 Transport Properties of Imidazolium Based Ionic Liquids: Effect of Li-Ion Concentration and Electric Field
• 4 Structural, Dynamic and Diffusion Properties of Lithium Superionic Conductor Li6(PS4)SCl
• 5 Interfacial Instability of the Li6(PS4)SCl Superionic Conductor at Lithium Metal Anode
• 6 SEI Formation in Li/Ionic Liquid Systems
• 7 Summary and Conclusions
• Ab Initio Interfacial Electrochemistry Applied to Understanding, Tuning and Designing Battery Chemistry
• 2 Modeling Electrochemical Interfaces
• 2.1 Introduction to the Grand Canonical Formalism
• 2.2 The Grand Canonical Formalism Applied to a Redox Process
• 2.3 Beyond the Computational Hydrogen Electrode Approach
• 2.4 Introduction to the Ab Initio Grand Canonical Formalism
• 2.5 How to Use Ω( Φ) Curves: The Reduction of a Solvated Magnesium Cation
• 2.6 Impact of the Solvation Model
• 3 Tools for Analyzing the Electrochemical Reactivity
• 3.1 Discriminating Electrochemical Versus Non-electrochemical Processes
• 3.2 Electrochemical Active Center and Fukui Function
• 3.3 Potential Dependent Projected Density of States and Metallicity
• 4 Application in Batteries
• 4.1 Solvent Stability: Application to Mg Batteries.
• 4.2 Prevention of the Electrolyte Decomposition by Using Additives
• 4.3 Dendrite Formation in Metal-Ion Batteries
• 4.4 Interface Stabilization Through Surface Coatings Design
• 5 Conclusion
• Electrolyte-Electrode Interfaces: A Review of Computer Simulations
• 2 Interface Ionics
• 2.1 Molecular Dynamics Simulations
• 2.2 Classical Electric Double Layer Theories
• 2.3 Structure of the Electric Double Layer
• 2.4 Electrolyte-Electrode Interface (EEI)
• 3 Interface Electronics
• 3.1 Mechanisms of EEI Formation and Redox Reactions
• 3.2 Electron Distribution at and Electron Transport Across the EEI
• 4 Conclusions
• Many-Particle Na-Ion Dynamics in NaMPO4 Olivine Phosphates (M = Mn, Fe)
• 2 Methods and Models
• 3 Results
• 3.1 Plain MD
• 3.2 Application of the Shooter Approach
• 3.3 Shooter Simulations with Na/M Antisite Defects (M = Fe/Mn)
• 4 Discussion
• 5 Conclusions
• Appendix
• Shooter Method
• Shooting Pulse Sequence
• Diffusion Constants
• Optimised Shooter Calculations
• Modeling Ionic Transport and Disorder in Crystalline Electrodes Using Percolation Theory
• 2 Background
• 2.1 Ionic Percolation in Crystalline Solids
• 2.2 Diffusion Mechanism and Diffusion Channels
• 3 Method
• 3.1 Lattice Percolation Theory
• 3.2 Application of Lattice Percolation Theory to Ionic Transport
• 3.3 Detecting Percolation in Simulations
• 3.4 Accessible Sites
• 3.5 Tortuosity
• 3.6 Lattice Percolation Simulations with Dribble
• 4 Examples of Lattice Percolation Simulations
• 4.1 Properties of Fully Disordered Rocksalts
• 4.2 Li Percolation in Orthorhombic LiMnOSubscript 22
• 5 Discussion
• 6 Conclusions and Final Remarks
• Crystal Structure Prediction for Battery Materials
• 1 Introduction.
• 2 Computational Property Prediction of Battery Materials
• 2.1 Battery Performance Metrics
• 2.2 Computable Metrics for Battery Materials
• 3 Crystal Structure Prediction
• 3.1 Theoretical Framework
• 3.2 A Survey of Crystal Structure Methods and Packages
• 3.3 Applications in Battery Materials
• 3.4 Hands-On Tutorial to Find the LiCoO2 Cathode
• 4 Conclusions and Outlook
• First-Principles Calculations for Lithium-Sulfur Batteries
• 2 Computational Characterization of LiPSs
• 3 Simulation of the Spectroscopy of LiPSs
• 4 Adsorption Simulation of LiPSs
• 5 Electronic Interaction Between Anchoring Materials and LiPSs
• 6 Simulation of Diffusion of Li/LiPSs
• 7 Understanding of the Redox Reactions of LiPSs
• 8 Kinetic Process of the Redox Reactions of LiPSs
• 9 Descriptors for Catalysis and Binding Effect
• 10 Summary and Outlook
• Nanoscale Modelling of Substitutional Disorder in Battery Materials
• 1 General Concepts on Configurational Thermodynamics
• 2 Disorder Within Rechargeable Battery Materials
• 3 Methods to Model Configurational Space
• 3.1 Symmetry Adapted Methods
• 3.2 Cluster Expansion
• 3.3 Special Quasirandom Structures
• 4 Machine Learning Approaches
• 4.1 Neural Networks
• 4.2 Kernel-Based Methods
• 4.3 Moment Tensor Potentials
• 5 General Conclusions and Perspectives
• Machine Learning Methods for the Design of Battery Manufacturing Processes
• 2 Key Steps for Battery Production
• 3 Machine Learning for Battery Production
• 4 Case 1: Machine Learning to Reveal the Dependency Between Electrode and Cell Characteristics
• 5 Case 2: Battery Capacities Prediction and Coating Parameters Analysis via Interpretable Machine Learning
• 6 Conclusion
• References.
• Theoretical Approaches for the Determination of Defect and Transport Properties in Selected Battery Materials
• 2 Computational Protocols to Disclose Relevant Properties of Battery Materials
• 2.1 DFT Methods
• 2.2 Large-Scale Molecular Dynamics Simulations
• 2.3 Nudged Elastic Band
• 3 Examining the Consequences of the Oxygen-Sulfur Exchange on Relevant Properties of Alkali Metal Hexastannates and Hexatitanates Employing Advanced DFT Computations
• 4 Advanced Atomistic Simulations Exploring the Defect Chemistry and Transport Properties of Selected Battery Materials
• 4.1 Large-Scale MD Computations Promoting Li2SiO3 as an Alternative Inorganic Electrolyte for Future Alkali Metal Batteries
• 4.2 NEB Protocol Disclosing the Lithium- and Sodium-Ion Transport Properties in Li2Ti6O13, Na2Ti6O13 and Li2Sn6O13
• 4.3 Combining DFT and Large Scale MD Protocols to Disclose the Underutilized Capability of Strontium Stannate as an Alternative Anode Material
• 5 Concluding Remarks
• Notes
• Applications of Ab Initio Molecular Dynamics for Modeling Batteries
• 2 Review of AIMD Methodology
• 3 Applications in Batteries
• 3.1 Structure Generation and Stability
• 3.2 Solvation, Transport, and Diffusion
• 3.3 Voltage Calculation
• 3.4 Electrolyte Decomposition
• 4 Outlooks and Conclusions
• Ab Initio Modeling of Layered Oxide High-Energy Cathodes for Na-Ion Batteries
• 1.1 Layered Oxides Offer New Paradigm for High-Energy Devices
• 2 Theoretical Background
• 2.1 DFT+U: Improving Electron Correlation in NaxTMO2 Systems
• 2.2 DFT-D: Including Dispersion Forces in Layered NaxTMO2
• 2.3 Structural Models
• 2.4 Methodological Approach and Computational Details
• 3 Unfolding Oxygen Redox in Three Case-Study Materials.
• 3.1 NaxNi1/4Mn3/4O2: What Enables the O2 Release?
• 3.2 NaxFe1/8Ni1/8Mn3/4O2: Enhancing the Reversible O2-/On- Evolution
• 3.3 NaxRu1/8Ni1/8Mn3/4O2: Towards Highly Covalent TM Doping
• 3.4 Oxygen Vacancies: Easy Predictions of TM-O Bond Lability
• 4 Conclusions and Perspectives
• Forming a Chemically-Guided Basis for Cathode Materials with Reduced Biological Impact Using Combined Density Functional Theory and Thermodynamics Modeling
• Oxygen Redox in Battery Cathodes: A Brief Overview
• 2 Anionic Redox in Battery Electrode Materials
• 3 Experimental and Theoretical Investigations
• 3.1 Contribution to Capacity Versus Detrimental O2 Evolution
• 3.2 Computational Perspective and Future Direction
• 4 Oxygen Redox in 3d and 4d Ilmenite-Type NaxTMO3
• 5 Summary
• Theoretical Investigations of Layered Anode Materials
• 2 Computational Methods
• 2.1 Theoretical Prediction and Stability
• 2.2 Electronic Properties
• 2.3 Adsorption Energy of Lithium Adatom
• 2.4 Activation Energy and Diffusion Coefficient of Lithium-Ion
• 2.5 Voltage Profile and Theoretical Capacity Storage of Lithium
• 2.6 Vander-Waals Interaction
• 3 Theoretical Investigation of Two-Dimensional Materials with a One, Two and Three Atomic Elements as Anode Materials of Lithium Ion Batteries
• 3.1 Graphene-Based Materials
• 3.2 Phosphorene
• 3.3 Silicene
• 3.4 Germanene, Stanene, Arsenene and Antimonene
• 3.5 Two-Dimensional BX (X=N, P, As, Sb)
• 3.6 Metal Transition Dichalcogenides MXSubscript 22 (M=Ti, Zr, Hf, V, Nb, Ta, Mo, Cr, W
• X=S, Se, Te)
• 4 Conclusion
• Design of Improved Cathode Materials by Intermixing Transition Metals in Sodium-Iron Sulphate and Sodium Manganate for Sodium-Ion Batteries
• 2 Modeling and Computational Methods.
• 2.1 Modeling of Intermixing Compounds.

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ISBN

9783031473036 ((electronic bk.))

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