Density Functional Theory Approach for Advances in Energy Storage Materials

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.