Density Functional Theory Approach for Advances in Energy Storage Materials

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 Université 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, 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 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.

• 1. Overview of Density Functional Theory and its Application for Energy Storage Applications2. Fundamentals of Energy Storage Materials3. Computational Methods for Energy Storage Materials4. DFT Studies of Battery Materials and Investigation of electrode materials for lithium-ion batteries5. DFT Studies of Supercapacitor Materials and Analysis of electrode materials for supercapacitors6. DFT Studies of Solid-State Electrolytes: Enhancement of ionic conductivity, stability and Interface studies between electrode and electrolyte materials7. DFT Studies of Thermochemical Energy Storage Materials and Designing materials with high energy storage density and efficiency8. DFT Studies of Thermoelectric Materials: Optimization of electronic, thermal transport properties and Identification of novel thermoelectric materials with high-performance9. DFT Studies of Materials for Hydrogen Storage and Designing materials with high hydrogen storage capacity and reversible kinetics10. DFT Studies of Perovskites for Solar Energy Harvesting: Optimization of perovskite-based solar cell performance through DFT-guided design11. Multi-Scale Modeling Approaches: Bridging the gap between atomistic and macroscopic scales12. 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 feasibility14. Current challenges in DFT-based modeling of energy storage materials and Opportunities for future research and development15. Case Studies and Applications: Applications of advanced energy storage materials in renewable energy, transportation, and consumer electronics