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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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Ni-stabilizing additives for completion of Ni-rich layered cathode systems in lithium-ion batteries: An Ab initio study

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Title
Ni-stabilizing additives for completion of Ni-rich layered cathode systems in lithium-ion batteries: An Ab initio study
Author
Kim, Dong YoungPark, InsunShin, YongwooSeo, Dong-HwaKang, Yoon-SokDoo, Seok-GwangKoh, Meiten
Issue Date
2019-04
Publisher
ELSEVIER SCIENCE BV
Citation
JOURNAL OF POWER SOURCES, v.418, pp.74 - 83
Abstract
We propose the development of Ni-stabilizing electrolyte additives to fundamentally prevent the degradation of Ni-rich layered cathode systems in lithium-ion batteries because unstable surface Ni and the dissolved Ni2+ are the major problems of those systems. The Ni2+-affinity is investigated as a key factor of the Ni-stabilizing additives. However, when providing a noble function to the electrolyte additive, the redox stability of the additives should be also understood. Thus, in addition to the intrinsic oxidation energy, the protonation and dehydrogenation energies of the additive molecules are calculated to determine the H-transfer-driven electrolyte oxidation. The Li+-complexation is considered to model the electrolyte reduction. We investigate the molecular-leveled computed factors of electrolyte materials using fully automated high-throughput ab initio calculations. Those computed factors for representative molecules based on CO3, SO4, SO3, SO2, PC3, PO3, and OPO3, which are of great interest as major parts of electrolyte materials, are discussed to guide the additive development. In particular, SO2 and OPO3 molecules, which can strongly stabilize Ni2+ in a structurally stable form, have great advantages as Ni-stabilizing electrolyte additives for completion of Ni-rich layered cathode systems.
URI
https://scholarworks.unist.ac.kr/handle/201301/30503
URL
https://www.sciencedirect.com/science/article/pii/S0378775319301223?via%3Dihub
DOI
10.1016/j.jpowsour.2019.02.011
ISSN
0378-7753
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ECHE_Journal Papers
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