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Using First‐Principles Calculations for the Advancement of Materials for Rechargeable Batteries
Author(s) -
Yoon Gabin,
Kim DoHoon,
Park Inchul,
Chang Donghee,
Kim Byunghoon,
Lee Byungju,
Oh Kyungbae,
Kang Kisuk
Publication year - 2017
Publication title -
advanced functional materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 6.069
H-Index - 322
eISSN - 1616-3028
pISSN - 1616-301X
DOI - 10.1002/adfm.201702887
Subject(s) - materials science , battery (electricity) , engineering physics , energy storage , characterization (materials science) , spectroscopy , nanotechnology , power (physics) , thermodynamics , physics , quantum mechanics
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.