Using First-Principles Calculations for the Advancement of Materials for Rechargeable Batteries

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Title
Using First-Principles Calculations for the Advancement of Materials for Rechargeable Batteries
Author(s)
Gabin Yoon; Do-Hoon Kim; Park, I; Chang, D; Byunghoon Kim; Byungju Lee; Kyungbae Oh; Kisuk Kang
Publication Date
2017-10
Journal
ADVANCED FUNCTIONAL MATERIALS, v.27, no.40, pp.1702887 -
Publisher
WILEY-V C H VERLAG GMBH
Abstract
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. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
URI
https://pr.ibs.re.kr/handle/8788114/4196
ISSN
1616-301X
Appears in Collections:
Center for Nanoparticle Research(나노입자 연구단) > Journal Papers (저널논문)
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