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Computational Approaches to Energy Materials
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Computational Approaches to Energy Materials 京 东 价：￥1067.78 作 者：Richard Catlow 著 出 版 社：Wiley 出版时间：2013-04-03 所属分类：电子书 > 外文图书 > Professional & Technical（专业与技术类） ＩＳＢＮ：9781118551448 字 数：147314 正文语种：英文 版 次：1 Cover Title Page Copyright About the Editors List of Contributors Preface Acknowledgments Chapter 1: Computational Techniques 1.1 Introduction 1.2 Atomistic Simulations 1.3 Electronic Structure Techniques 1.4 Multiscale Approaches 1.5 Boundary Conditions 1.6 Point-Defect Simulations 1.7 Summary References Chapter 2: Energy Generation: Solar Energy 2.1 Thin-Film Photovoltaics 2.2 First-Principles Methods for Electronic Excitations 2.3 Examples of Applications 2.4 Conclusions References Chapter 3: Energy Generation: Nuclear Energy 3.1 Introduction 3.2 Radiation Effects in Nuclear Materials 3.3 Modeling Radiation Effects 3.4 Summary and Outlook References Chapter 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 Chapter 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 Chapter 6: Energy Conversion: Solid Oxide Fuel Cells 6.1 Introduction 6.2 Computational Details 6.3 Cathode Materials and Reactions 6.4 Ion Transport in Electrolytes: Recent Studies 6.5 Reactions at SOFC Anodes 6.6 Conclusions Acknowledgments References Chapter 7: Energy Conversion: Heterogeneous Catalysis 7.1 Introduction 7.2 Basic Concepts of Heterogeneous Catalysis 7.3 Surface Sensitivity in CH Activation 7.4 Surface Sensitivity for the C ? C Bond Formation 7.5 Structure and Surface Composition Sensitivity: Oxygen Insertion versus CH Bond Cleavage 7.6 Conclusion References Chapter 8: Energy Conversion: Solid-State Lighting 8.1 Introduction to Solid-State Lighting 8.2 Structure and Electronic Properties of Nitride Materials 8.3 Defects in Nitride Materials 8.4 Auger Recombination and Efficiency Droop Problem of Nitride LEDs 8.5 Summary Acknowledgments References Chapter 9: Toward the Nanoscale 9.1 Introduction 9.2 Review of Simulation Methods 9.3 Applications 9.4 Summary and Conclusion Acknowledgments References Further Reading Index 可根据目录需求下载章节 |
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