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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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Mixed Ionic-Electronic Conductor of Perovskite Li(x)La(y)MO(3-)(delta)toward Carbon-Free Cathode for Reversible Lithium-Air Batteries

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Title
Mixed Ionic-Electronic Conductor of Perovskite Li(x)La(y)MO(3-)(delta)toward Carbon-Free Cathode for Reversible Lithium-Air Batteries
Author
Ma, Sang BokKwon, Hyuk JaeKim, MokwonBak, Seong-MinLee, HyunpyoEhrlich, Steven N.Cho, Jeong-JuIm, DongminSeo, Dong-Hwa
Issue Date
2020-10
Publisher
WILEY-V C H VERLAG GMBH
Citation
ADVANCED ENERGY MATERIALS, v.10, no.38, pp.2001767
Abstract
Mixed ionic-electronic conductors (MIECs) can play a pivotal role in achieving high energies and power densities in rechargeable batteries owing to their ability to simultaneously conduct ions and electrons. Herein, a new strategy is proposed wherein late 3d transition metals (TMs) are substituted into a perovskite Li-ion conductor to transform it into a Li-containing MIEC. First-principles calculations show that perovskite Li(x)La(y)MO(3)with late 3d TMs have a low oxygen vacancy formation energy, implying high electron carrier concentrations corresponding to high electronic conductivity. The activation barriers for Li diffusion in LixLayMO3(M = Ti, Cr, Mn, Fe, and Co) are below 0.411 eV, resulting in high Li-ion conductivity. The designed perovskites of Li(0.34)La(0.55)MnO(3-)(delta)experimentally prove to have high electronic (2.04 x 10(-3)S cm(-1)) and Li-ion (8.53 x 10(-5)S cm(-1)) conductivities, and when applied in a carbon-free cathode of a Li-air cell, they deliver superior reversibility at 0.21 mAh cm(-2)over 100 charge/discharge cycles while avoiding the degradation associated with carbonaceous materials. This strategy enables the effective design of Li-conducting MIEC and reversible Li-air batteries.
URI
https://scholarworks.unist.ac.kr/handle/201301/48041
URL
https://onlinelibrary.wiley.com/doi/full/10.1002/aenm.202001767
DOI
10.1002/aenm.202001767
ISSN
1614-6832
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