Environmental protection and sustainability are major concerns in today’s world, and a reduction in CO2 emission and the implementation of clean energy are inevitable challenges for scientists and engineers today. The development of electrochemical devices, such as fuel cells, Li-ion batteries, and artificial photosynthesis, is vital for solving environmental problems. A practical device requires designing of materials and operational systems; however, a multidisciplinary subject covering microscopic physics and chemistry as well as macroscopic device properties is absent. In this situation, multiscale simulations play an important role.

This book compiles and details cutting-edge research and development of atomistic, nanoscale, microscale, and macroscale computational modeling for various electrochemical devices, including hydrogen storage, Li-ion batteries, fuel cells, and artificial photocatalysis. The authors have been involved in the development of energy materials and devices for many years. In each chapter, after reviewing the calculation methods commonly used in the field, the authors focus on a specific computational approach that is applied to a realistic problem crucial for device improvement. They introduce the simulation technique not only as an analysis tool to explain experimental results but also as a design tool in the scale of interest. At the end of each chapter, a future perspective is added as a guide for the extension of research. Therefore, this book is suitable as a textbook or a reference on multiscale simulations and will appeal to anyone interested in learning practical simulations and applying them to problems in the development of frontier and futuristic electrochemical devices.

Ryoji Asahi began working with Toyota Central R&D Laboratories, Inc., in 1987, where he was involved in the development of energy and environmental materials such as photocatalysts, thermoelectrics, photovoltaics, and Li-ion batteries. He obtained his PhD in physics from Northwestern University, IL, USA, in 1999. Currently, he is also a professor at the Toyota Technological Institute, Nagoya, Japan. Dr. Asahi has received the Technical Development Award from the Chemical Society of Japan and the Corporate Environmental Achievement Award from the American Ceramic Society for the development of visible-light-sensitized photocatalysts. His current research interests include materials design using first-principles calculations combined with machine-learning algorithms and data-driven informatics.