S-Space College of Engineering/Engineering Practice School (공과대학/대학원) Dept. of Material Science and Engineering (재료공학부) Journal Papers (저널논문_재료공학부)
Using First-Principles Calculations for the Advancement of Materials for Rechargeable Batteries
- Yoon, Gabin; Kim, Do-Hoon; Park, Inchul; Chang, Donghee; Kim, Byunghoon; Lee, Byungju; Oh, Kyungbae; Kang, Kisuk
- Issue Date
- Advanced Functional Materials, Vol.27 No.40, p. 1702887
- Rechargeable batteries have been regarded as leading candidates for energy storage systems to satisfy soaring energy demands and ensure efficient energy use, and intensive efforts have thus been focused on enhancing their energy densities and power capabilities. First-principles calculations based on quantum mechanics have played an important role in obtaining a fundamental understanding of battery materials, thus providing insights for material design. In this feature article, the theoretical approaches used to determine key battery properties, such as the voltage, phase stability, and ion-diffusion kinetics, are reviewed. Moreover, the recent contribution of first-principles calculations to the interpretation of complicated experimental characterization measurements on battery materials, such as those obtained using X-ray absorption spectroscopy, electron energy-loss spectroscopy, nuclear magnetic resonance spectroscopy, and transmission electron microscopy, are introduced. Finally, perspectives are provided on the research direction of first-principles calculations for the development of advanced batteries, including the further development of theories that can accurately describe the dissolved species, amorphous phases, and surface reactions that are integral to the operation of future battery systems beyond Li-ion batteries.
- Files in This Item: There are no files associated with this item.