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Strain-Induced Stabilization of Charged State in Li-Rich Layered Transition-Metal Oxide for Lithium-Ion Batteries

  • Tomoya Kawaguchi*
    Tomoya Kawaguchi
    Office of Society-Academia Collaboration for Innovation, Kyoto University, Kyoto 611-0011, Japan
    *E-mail: [email protected]. Phone: +81-22-215-2372.
  • Masashi Sakaida
    Masashi Sakaida
    Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan
  • Masatsugu Oishi
    Masatsugu Oishi
    Office of Society-Academia Collaboration for Innovation, Kyoto University, Kyoto 611-0011, Japan
  • Tetsu Ichitsubo
    Tetsu Ichitsubo
    Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan
  • Katsutoshi Fukuda
    Katsutoshi Fukuda
    Office of Society-Academia Collaboration for Innovation, Kyoto University, Kyoto 611-0011, Japan
  • Satoshi Toyoda
    Satoshi Toyoda
    Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan
  • , and 
  • Eiichiro Matsubara
    Eiichiro Matsubara
    Office of Society-Academia Collaboration for Innovation, Kyoto University, Kyoto 611-0011, Japan
    Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan
Cite this: J. Phys. Chem. C 2018, 122, 34, 19298–19308
Publication Date (Web):August 8, 2018
https://doi.org/10.1021/acs.jpcc.8b03205
Copyright © 2018 American Chemical Society

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    Abstract

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    Li-rich layered oxide (LLO) is a promising cathode material for lithium-ion batteries because of its large capacity in comparison with conventional layered rock-salt structure materials. In contrast to the conventional materials, it is known that LLO of 3d transition metal has a nanodomain microstructure; however, roles of each domain and effects of strain, induced by the microstructure, on electrode properties are still unclear. In this study, the influence of the strain on an electronic structure is studied to elucidate the stabilization mechanism of LLO material Li[Li0.2Ni0.2Mn0.6]O2 in the charged state by using resonant X-ray diffraction spectroscopy (RXDS), X-ray diffraction, and X-ray absorption spectroscopy (XAS) in combination with ab initio calculation. RXDS of a superlattice peak and XAS at Mn and Ni K-edges unveil that this material has a microstructure consisting of Mn-rich and Ni-rich domains, whose structures are similar to Li2MnO3 and LiNiO2, respectively. In the Ni-rich domain, trigonal distortion in the NiO6 octahedral cluster is induced by an elastic constraint due to the microstructure. Hybridization between oxygen p- and nickel d-orbitals is enhanced by the distortion as revealed both by XAS and by ab initio calculation, accounting for stabilization of the charged state by alleviating the direct hole formation on oxygen p-orbital that usually destabilizes the charged material.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpcc.8b03205.

    • Calculation of the theoretical capacity, simulation of XANES spectra of LixMnO3 (Figure S1), structure parameters for EXAFS fittings (Tables S1 and S2), fit of the EXAFS spectra (Tables S3, S4 and Figure S2) (DOCX)

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