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Seo, Dong-Hwa
Computational Energy Materials Science Lab
Research Interests
  • 본 연구실에서는 제일원리 (first-principles) 전산모사 기법을 통해 이차전지용 전극 소재와 고체 전해질 소재에 대해 원자 단위에서 깊이 있게 이해하고 이를 바탕으로 신규 소재를 개발하고 기존 소재의 성능 향상시키는 연구를 진행하고 있습니다. 또한 인공지능 (artificial intelligence)과 기계학습 (Machine learning), 로봇공학 (robotics)을 조합하여 자동 합성/분석을 통한 재료 개발에 대한 연구를 진행하고 있습니다.

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Theoretical capacity achieved in a LiMn0.5Fe0.4Mg0.1BO3 cathode by using topological disorder

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Title
Theoretical capacity achieved in a LiMn0.5Fe0.4Mg0.1BO3 cathode by using topological disorder
Author
Kim, Jae ChulSeo, Dong-HwaCeder, Gerbrand
Issue Date
2015-06
Publisher
ROYAL SOC CHEMISTRY
Citation
ENERGY & ENVIRONMENTAL SCIENCE, v.8, no.6, pp.1790 - 1798
Abstract
Simple borates are attractive cathodes for lithium-ion batteries due to two main reasons: covalently bonded anions provide operating stability through suppressed oxygen loss, and the borate group (BO3) possesses the highest theoretical specific capacity for one-electron polyanion systems. In this work, we demonstrate an electrochemically superior lithium borate (LiMn0.5Fe0.4Mg0.1BO3) that delivers a near theoretical capacity (98%) of 201 mA h g(-1) at C/50, an improved rate capability of 120 mA h g(-1) at 1 C, and good capacity retention. Using ab initio modeling, the superior Li intercalation activity is explained by both stabilization of the delithiated state and increased topological cation disorder, which counter-intuitively facilitates Li transport. Our results indicate that through engineering of defect chemistry, the basic mechanism can be modified from one-dimensional to three-dimensional conduction, thereby improving kinetics. Combined with the inherent stability of the borate group, the enhanced electrochemical properties should reinvigorate search in borate chemistry for new safe and high-energy cathode materials.
URI
https://scholarworks.unist.ac.kr/handle/201301/30529
URL
https://pubs.rsc.org/en/content/articlelanding/2015/EE/C5EE00930H#!divAbstract
DOI
10.1039/c5ee00930h
ISSN
1754-5692
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