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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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The Effect of Antisite Disorder and Particle Size on Li Intercalation Kinetics in Monoclinic LiMnBO3

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Title
The Effect of Antisite Disorder and Particle Size on Li Intercalation Kinetics in Monoclinic LiMnBO3
Author
Kim, Jae ChulSeo, Dong-HwaChen, HailongCeder, Gerbrand
Issue Date
2015-04
Publisher
WILEY-V C H VERLAG GMBH
Citation
ADVANCED ENERGY MATERIALS, v.5, no.8, pp.1401916
Abstract
In materials containing 1D lithium diffusion channels, cation disorder can strongly affect lithium intercalation processes. This work presents a model to explain the unusual transport properties of monoclinic LiMnBO3, a material determined by scanning electron microscopy and synchrotron X-ray diffraction to contain a wide particle size distribution and Mn/Li antisite disorder. First-principles calculations indicate that Mn occupying Li sites obstruct the 1D lithium diffusion channel along the [001] direction. While channel blockage by the antisites significantly lowers Li mobility in large particles, Li kinetics in small particles and particle surfaces are found to be less sensitive to the presence of antisite disorder. Thus, in an electrode containing a large particle size distribution, smaller particles have higher Li mobility, and the measured Li diffusivity as determined by potentiostatic intermittent titration test varies as a function of particle size. The Li capacity in monoclinic LiMnBO3 is kinetically controlled by the fraction of large particles with antisite disorder, but is not intrinsically limited. These results strongly suggest that particle nanosizing will significantly enhance the electrochemical performance of LiMnBO3
URI
https://scholarworks.unist.ac.kr/handle/201301/30530
URL
https://onlinelibrary.wiley.com/doi/full/10.1002/aenm.201401916
DOI
10.1002/aenm.201401916
ISSN
1614-6832
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