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Full Description
Density Functional Theory Approach for Advances in Energy Storage Materials presents cutting-edge insights into the application of Density Functional Theory (DFT) in energy storage research. The book covers a wide range of topics, from the fundamentals of energy storage materials to computational methods and specific studies on battery materials, supercapacitors, solid-state electrolytes, thermochemical energy storage, thermoelectric materials, hydrogen storage, perovskites for solar energy harvesting, and more. It also explores multi-scale modeling approaches, novel energy storage concepts, challenges, future directions, and real-world case studies. This book not only provides an overview of DFT principles and their applications in energy storage but also covers specific areas such as electrode materials for lithium-ion batteries, supercapacitors, and solid-state electrolytes. By addressing key challenges, offering future research opportunities, and showcasing practical applications in renewable energy, transportation, and consumer electronics, this book aims to bridge the gap between theory and practice in the field of energy storage materials. Density Functional Theory Approach for Advances in Energy Storage Materials is sure to be a welcome reference for energy, environmental, and material scientists, chemists, industry professionals, government and regulatory bodies, and graduate students studying related fields.
Contents
1. Overview of Density Functional Theory and its Application for Energy Storage Applications
2. Fundamentals of Energy Storage Materials
3. Computational Methods for Energy Storage Materials
4. DFT Studies of Battery Materials and Investigation of electrode materials for lithium-ion batteries
5. DFT Studies of Supercapacitor Materials and Analysis of electrode materials for supercapacitors
6. DFT Studies of Solid-State Electrolytes: Enhancement of ionic conductivity, stability and Interface studies between electrode and electrolyte materials
7. DFT Studies of Thermochemical Energy Storage Materials and Designing materials with high energy storage density and efficiency
8. DFT Studies of Thermoelectric Materials: Optimization of electronic, thermal transport properties and Identification of novel thermoelectric materials with high-performance
9. DFT Studies of Materials for Hydrogen Storage and Designing materials with high hydrogen storage capacity and reversible kinetics
10. DFT Studies of Perovskites for Solar Energy Harvesting: Optimization of perovskite-based solar cell performance through DFT-guided design
11. Multi-Scale Modeling Approaches: Bridging the gap between atomistic and macroscopic scales
12. DFT Studies of Novel Energy Storage Concepts: Exploration of emerging energy storage concepts (e.g., metal-air batteries, flow batteries)
13. Investigation of hybrid and composite materials for energy storage and DFT-based predictions of performance and feasibility
14. Current challenges in DFT-based modeling of energy storage materials and Opportunities for future research and development
15. Case Studies and Applications: Applications of advanced energy storage materials in renewable energy, transportation, and consumer electronics
