Computational Approaches to Energy Materials -- Contents -- About the Editors -- List of Contributors -- Preface -- Acknowledgments -- 1 Computational Techniques -- 1.1 Introduction -- 1.2 Atomistic Simulations -- 1.2.1 Basic Concepts -- 1.2.2 Parameterization -- 1.2.3 Parameter Sets -- 1.2.4 Implementation -- 1.3 Electronic Structure Techniques -- 1.3.1 Wavefunction Methods -- 1.3.1.1 Hartree-Fock Theory -- 1.3.1.2 Post-Hartree-Fock Approaches -- 1.3.1.3 Semi-empirical Wavefunction Methods -- 1.3.2 Density Functional Theory -- 1.3.2.1 Exchange-Correlation Functionals -- 1.3.2.2 Semi-empirical Density Functional Approaches -- 1.3.3 Excited States -- 1.4 Multiscale Approaches -- 1.4.1 Hybrid QM/MM Embedding Techniques -- 1.4.2 Beyond Atomistic Models -- 1.5 Boundary Conditions -- 1.6 Point-Defect Simulations -- 1.6.1 Mott-Littleton Approach -- 1.6.2 Periodic Supercell Approach -- 1.7 Summary -- References -- 2 Energy Generation: Solar Energy -- 2.1 Thin-Film Photovoltaics -- 2.2 First-Principles Methods for Electronic Excitations -- 2.2.1 Hedin's Equations and the GW Approximation -- 2.2.2 Hybrid Functionals -- 2.2.3 Bethe-Salpeter Equation -- 2.2.4 Model Kernels for TDDFT -- 2.3 Examples of Applications -- 2.3.1 Cu-Based Thin-Film Absorbers -- 2.3.2 Delafossite Transparent Conductive Oxides -- 2.4 Conclusions -- References -- 3 Energy Generation: Nuclear Energy -- 3.1 Introduction -- 3.2 Radiation Effects in Nuclear Materials -- 3.2.1 Fission -- 3.2.1.1 Structural Materials -- 3.2.1.2 Fuel -- 3.2.1.3 Cladding -- 3.2.2 Fusion -- 3.2.2.1 Structural Materials -- 3.2.2.2 Plasma-Facing Materials -- 3.2.3 Waste Disposal -- 3.3 Modeling Radiation Effects -- 3.3.1 BCA Modeling -- 3.3.2 Molecular Dynamics -- 3.3.2.1 Cascade Simulations -- 3.3.2.2 Sputtering Simulations -- 3.3.3 Monte Carlo Simulations -- 3.3.3.1 Kinetic Monte Carlo.

3.3.3.2 Object Kinetic Monte Carlo -- 3.3.3.3 Transition Rates -- 3.3.3.4 Examples -- 3.3.4 Cluster Dynamics -- 3.3.4.1 Examples -- 3.3.4.2 Comparison with OKMC -- 3.3.5 Density Functional Theory -- 3.3.5.1 Interatomic Potentials -- 3.3.5.2 Transition Rates -- 3.4 Summary and Outlook -- References -- 4 Energy Storage: Rechargeable Lithium Batteries -- 4.1 Introduction -- 4.2 Overview of Computational Approaches -- 4.3 Li-Ion Batteries -- 4.4 Cell Voltages and Structural Phase Stability -- 4.5 Li-Ion Diffusion and Defect Properties -- 4.6 Surfaces and Morphology -- 4.7 Current Trends and Future Directions -- 4.8 Concluding Remarks -- References -- 5 Energy Storage: Hydrogen -- 5.1 Introduction -- 5.2 Computational Approach in Hydrogen Storage Research -- 5.3 Chemisorption Approach -- 5.4 Physisorption Approach -- 5.5 Spillover Approach -- 5.6 Kubas-Type Approach -- 5.7 Conclusion -- References -- 6 Energy Conversion: Solid Oxide Fuel Cells -- 6.1 Introduction -- 6.2 Computational Details -- 6.3 Cathode Materials and Reactions -- 6.3.1 Surfaces: LaMnO3 and (La,Sr)MnO3 Perovskites -- 6.3.1.1 Surface Termination, Surface Point Defects -- 6.3.1.2 Oxygen Adsorption and Diffusion -- 6.3.1.3 Rate-Determining Step of the Surface Reaction -- 6.3.2 Bulk Properties of Multicomponent Perovskites -- 6.3.2.1 Oxygen Vacancy Formation in (Ba,Sr)(Co,Fe)O3-d -- 6.3.2.2 Oxygen Vacancy Migration in (Ba,Sr)(Co,Fe)O3-d -- 6.3.2.3 Disorder and Cation Rearrangement in (Ba,Sr)(Co,Fe)O3-d -- 6.3.3 Defects in (La,Sr)(Co,Fe)O3-d -- 6.4 Ion Transport in Electrolytes: Recent Studies -- 6.5 Reactions at SOFC Anodes -- 6.6 Conclusions -- Acknowledgments -- References -- 7 Energy Conversion: Heterogeneous Catalysis -- 7.1 Introduction -- 7.1.1 Particle Size Dependence of Catalytic Reactivity -- 7.1.2 Activity and Selectivity as a Function of the Metal Type.

7.1.3 Reactivity as a Function of State of the Surface -- 7.1.4 Mechanism of Acid Catalysis: Single Site versus Dual Site -- 7.2 Basic Concepts of Heterogeneous Catalysis -- 7.3 Surface Sensitivity in CH Activation -- 7.3.1 Homolytic Activation of CH Bonds -- 7.3.2 Heterolytic Activation of CH Bonds -- 7.3.2.1 Brønsted Acid Catalysis -- 7.3.2.2 Lewis Acid Catalysis -- 7.4 Surface Sensitivity for the C-C Bond Formation -- 7.4.1 Transition Metal Catalyzed FT Reaction -- 7.4.2 C-C Bond Formation Catalyzed by Zeolitic Brønsted Acids -- 7.5 Structure and Surface Composition Sensitivity: Oxygen Insertion versus CH Bond Cleavage -- 7.5.1 Silver-Catalyzed Ethylene Epoxidation -- 7.5.2 Benzene Oxidation by Iron-Modified Zeolite -- 7.6 Conclusion -- References -- 8 Energy Conversion: Solid-State Lighting -- 8.1 Introduction to Solid-State Lighting -- 8.2 Structure and Electronic Properties of Nitride Materials -- 8.2.1 Density Functional Theory and Ground-State Properties -- 8.2.2 Electronic Excitations: GW and Exact Exchange -- 8.2.3 Electronic Excitations: Hybrid Functionals -- 8.2.4 Band-gap Bowing and Band Alignments -- 8.2.5 Strain and Deformation Potentials -- 8.3 Defects in Nitride Materials -- 8.3.1 Methodology -- 8.3.2 Example: C in GaN -- 8.4 Auger Recombination and Efficiency Droop Problem of Nitride LEDs -- 8.4.1 Efficiency Droop -- 8.4.2 Auger Recombination -- 8.4.3 Computational Methodology -- 8.4.4 Results -- 8.5 Summary -- Acknowledgments -- References -- 9 Toward the Nanoscale -- 9.1 Introduction -- 9.2 Review of Simulation Methods -- 9.2.1 Established Computational Methods -- 9.2.2 Evolutionary Methods -- 9.2.2.1 GM Methods -- 9.2.2.2 Amorphization and Recrystallization -- 9.3 Applications -- 9.3.1 Nanoclusters -- 9.3.1.1 ZnO -- 9.3.1.2 ZnS -- 9.3.1.3 MnO2 -- 9.3.1.4 TiO2 -- 9.3.2 Nanoarchitectures.

9.3.2.1 MnO2 Nanoparticle (Nucleation and Crystallization) -- 9.3.2.2 MnO2 Bulk -- 9.3.2.3 MnO2 Nanoporous -- 9.3.2.4 TiO2 Nanoporous -- 9.3.2.5 ZnS and ZnO Nanoporous -- 9.4 Summary and Conclusion -- Acknowledgments -- References -- Further Reading -- Index.