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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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A new class of high capacity cation-disordered oxides for rechargeable lithium batteries: Li-Ni-Ti-Mo oxides

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Title
A new class of high capacity cation-disordered oxides for rechargeable lithium batteries: Li-Ni-Ti-Mo oxides
Author
Lee, JinhyukSeo, Dong-HwaBalasubramanian, MahalingamTwu, NancyLi, XinCeder, Gerbrand
Issue Date
2015-20
Publisher
ROYAL SOC CHEMISTRY
Citation
ENERGY & ENVIRONMENTAL SCIENCE, v.8, no.11, pp.3255 - 3265
Abstract
Recent successes with disordered Li-excess materials and applications of percolation theory have highlighted cation-disordered oxides as high capacity and energy density cathode materials. In this work, we present a new class of high capacity cation-disordered oxides, lithium-excess nickel titanium molybdenum oxides, which deliver capacities up to 250 mA h g(-1). These materials were designed from percolation theory which predicts lithium diffusion to become facile in cation-disordered oxides as the lithium-excess level increases (x > 1.09 in LixTM2-xO2). The reversible capacity and rate capability in these compounds are shown to considerably improve with lithium excess. In particular, Li1.2Ni1/3Ti1/3Mo2/15O2 delivers up to 250 mA h g(-1) and 750 W h kg(-1) (similar to 3080 W h l(-1)) at 10 mA g(-1). Combining in situ X-ray diffraction, X-ray absorption near edge spectroscopy, electron energy loss spectroscopy, and electrochemistry, we propose that first charging Li1.2Ni1/3Ti1/3Mo2/15O2 to 4.8 V occurs with Ni2+/Ni similar to 3+ oxidation, oxygen loss, and oxygen oxidation in this sequence, after which Mo6+ and Ti4+ can be reduced upon discharge. Furthermore, we discuss how oxygen loss with lattice densification can affect lithium diffusion in the material by decreasing the Li-excess level. From this understanding, strategies for further improvements are proposed, setting new guidelines for the design of high performance cation-disordered oxides for rechargeable lithium batteries.
URI
https://scholarworks.unist.ac.kr/handle/201301/30526
URL
https://pubs.rsc.org/en/content/articlelanding/2015/EE/C5EE02329G#!divAbstract
DOI
10.1039/c5ee02329g
ISSN
1754-5692
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