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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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Direct Observation of Alternating Octahedral and Prismatic Sodium Layers in O3-Type Transition Metal Oxides

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Title
Direct Observation of Alternating Octahedral and Prismatic Sodium Layers in O3-Type Transition Metal Oxides
Author
Kim, Jae ChulKwon, Deok-HwangYang, Julia H.Kim, HyunchulBo, Shou-HangWu, LijunKim, HaegyeomSeo, Dong-HwaShi, TanWang, JingyangZhu, YimeiCeder, Gerbrand
Issue Date
2020-08
Publisher
WILEY-V C H VERLAG GMBH
Citation
ADVANCED ENERGY MATERIALS, v.10, no.31, pp.2001151
Abstract
The oxygen stacking of O3-type layered sodium transition metal oxides (O3-NaTMO2) changes dynamically upon topotactic Na extraction and reinsertion. While the phase transition from octahedral to prismatic Na coordination that occurs at intermediate desodiation by transition metal slab gliding is well understood, the structural evolution at high desodiation, crucial to achieve high reversible capacity, remains mostly uncharted. In this work, the phase transitions of O3-type layered NaTMO(2)at high voltage are investigated by combining experimental and computational approaches. An OP2-type phase that consists of alternating octahedral and prismatic Na layers is directly observed by in situ X-ray diffraction and high-resolution scanning transmission electron microscopy. The origin of this peculiar phase is explained by atomic interactions involving Jahn-Teller active Fe(4+)and distortion tolerant Ti(4+)that stabilize the local Na environment. The path-dependent desodiation and resodiation pathways are also rationalized in this material through the different kinetics of the prismatic and octahedral layers, presenting a comprehensive picture about the structural stability of the layered materials upon Na intercalation.
URI
https://scholarworks.unist.ac.kr/handle/201301/47261
URL
https://onlinelibrary.wiley.com/doi/full/10.1002/aenm.202001151
DOI
10.1002/aenm.202001151
ISSN
1614-6832
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