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.
Table of Contents
1. Overview of Density Functional Theory and its Application for Energy Storage Applications2. 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
Authors
Amritanshu Shukla Professor of Physics, Lucknow University, Lucknow, India.Amritanshu Shukla is a professor of physics at Lucknow University, Lucknow, India. His research interests include theoretical physics, nuclear physics, and physics of renewable energy resources, including thermal energy storage materials. He has published more than 150 research papers in various international journals and international and national conference proceedings. He has also written 10 international books and has delivered invited talks at various national and international institutes, being involved with several national as well as international projects and active research collaborations in India and universities from other countries such as the University of Lund in Sweden, Kunshan University in Taiwan, and Universit� Clermont Auvergne in France, among others. He has worked at international research institutes such as the Institute of Physics Bhubaneswar (Department of Atomic Energy, Government of India), Physical Research Laboratory Ahmedabad (Department of Space, Government of India), and University of Rome/Gran Sasso National Laboratory, Italy; and University of North Carolina Chapel Hill, USA.
Alka Misra Associate Professor, Department of Mathematics and Astronomy at Lucknow University, Lucknow, India.Alka Misra, is currently working as an associate professor in the Department of Mathematics and Astronomy at Lucknow University, Lucknow, India. Her research interests include the DFT application of studying different molecules, especially for an Astrochemical environment. She has published more than 120 research papers in various international journals and international and national conference proceedings. She has delivered invited talks at various national and international institutes and is involved with several national as well as international projects and active research collaborations in India and abroad on the topics of her research interests. She has been awarded the Governor's Medal and the President's Medal for her teaching and leadership role, particularly through the National Service Scheme.
Vivek Kumar Singh Associate Professor, Department of Physics, University of Lucknow, Lucknow, India.Vivek Kumar Singh is an Associate Professor at the Department of Physics, University of Lucknow. He has more than 15 years of teaching and research experience at the university level. His current research interests include multi-spectroscopy studies of biological samples, plant samples, agricultural and food products, and nano-phosphor samples. He has published more than 90 international research papers and reviews articles. Dr Singh is a recipient of the prestigious "Raman Fellowship� for Post-Doctoral Research in Lawrence Berkeley National Laboratory, Berkley, USA.
