Combined in-situ x-ray absorption spectroscopy and first-principles calculation studies on local structural and electronic structural alternations of LiNi1/3Co1/3Mn1/3O2

M. Mogi, K. Kubobuchi, M. Matsumoto, M. Nishijima, H. Imai, Tomoyuki Yamamoto, T. Matsumoto, Y. Nitta

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Abstract

    We report a result of combined in-situ x-ray absorption spectroscopy (XAS) and first-principles calculation study on LiNi1/3Co 1/3Mn1/3O2 cathode material, especially focusing on the roles of individual transition metals and oxygen for the battery reactions. The theoretical X-ray Absorption Near Edge Structure (XANES) spectra simulations of LixNi1/3Co1/3Mn1/3O2 have been well reproduced experimental in situ XANS spectra, and behaviors of XANES spectral shapes are reasonably explained with electronic structure considerations. Results of such analysis revealed that Ni mainly contribute to the battery-redox-reaction, while Co contribute only at high potential regions, and Mn does not contribute to the reaction.

    Original languageEnglish
    Title of host publicationECS Transactions
    Pages47-58
    Number of pages12
    Volume50
    Edition26
    DOIs
    Publication statusPublished - 2012
    EventSymposia on Lithium-Ion Batteries and Non-Aqueous Electrolytes for Lithium Batteries - 222nd ECS Meeting/PRiME 2012 - Honolulu, HI
    Duration: 2012 Oct 72012 Oct 12

    Other

    OtherSymposia on Lithium-Ion Batteries and Non-Aqueous Electrolytes for Lithium Batteries - 222nd ECS Meeting/PRiME 2012
    CityHonolulu, HI
    Period12/10/712/10/12

    Fingerprint

    X ray absorption
    Absorption spectroscopy
    X rays
    Redox reactions
    Electronic structure
    Transition metals
    Cathodes
    Oxygen

    ASJC Scopus subject areas

    • Engineering(all)

    Cite this

    Combined in-situ x-ray absorption spectroscopy and first-principles calculation studies on local structural and electronic structural alternations of LiNi1/3Co1/3Mn1/3O2 . / Mogi, M.; Kubobuchi, K.; Matsumoto, M.; Nishijima, M.; Imai, H.; Yamamoto, Tomoyuki; Matsumoto, T.; Nitta, Y.

    ECS Transactions. Vol. 50 26. ed. 2012. p. 47-58.

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Mogi, M, Kubobuchi, K, Matsumoto, M, Nishijima, M, Imai, H, Yamamoto, T, Matsumoto, T & Nitta, Y 2012, Combined in-situ x-ray absorption spectroscopy and first-principles calculation studies on local structural and electronic structural alternations of LiNi1/3Co1/3Mn1/3O2 in ECS Transactions. 26 edn, vol. 50, pp. 47-58, Symposia on Lithium-Ion Batteries and Non-Aqueous Electrolytes for Lithium Batteries - 222nd ECS Meeting/PRiME 2012, Honolulu, HI, 12/10/7. https://doi.org/10.1149/05026.0047ecst
    Mogi, M. ; Kubobuchi, K. ; Matsumoto, M. ; Nishijima, M. ; Imai, H. ; Yamamoto, Tomoyuki ; Matsumoto, T. ; Nitta, Y. / Combined in-situ x-ray absorption spectroscopy and first-principles calculation studies on local structural and electronic structural alternations of LiNi1/3Co1/3Mn1/3O2 ECS Transactions. Vol. 50 26. ed. 2012. pp. 47-58
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    abstract = "We report a result of combined in-situ x-ray absorption spectroscopy (XAS) and first-principles calculation study on LiNi1/3Co 1/3Mn1/3O2 cathode material, especially focusing on the roles of individual transition metals and oxygen for the battery reactions. The theoretical X-ray Absorption Near Edge Structure (XANES) spectra simulations of LixNi1/3Co1/3Mn1/3O2 have been well reproduced experimental in situ XANS spectra, and behaviors of XANES spectral shapes are reasonably explained with electronic structure considerations. Results of such analysis revealed that Ni mainly contribute to the battery-redox-reaction, while Co contribute only at high potential regions, and Mn does not contribute to the reaction.",
    author = "M. Mogi and K. Kubobuchi and M. Matsumoto and M. Nishijima and H. Imai and Tomoyuki Yamamoto and T. Matsumoto and Y. Nitta",
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    AU - Mogi, M.

    AU - Kubobuchi, K.

    AU - Matsumoto, M.

    AU - Nishijima, M.

    AU - Imai, H.

    AU - Yamamoto, Tomoyuki

    AU - Matsumoto, T.

    AU - Nitta, Y.

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    N2 - We report a result of combined in-situ x-ray absorption spectroscopy (XAS) and first-principles calculation study on LiNi1/3Co 1/3Mn1/3O2 cathode material, especially focusing on the roles of individual transition metals and oxygen for the battery reactions. The theoretical X-ray Absorption Near Edge Structure (XANES) spectra simulations of LixNi1/3Co1/3Mn1/3O2 have been well reproduced experimental in situ XANS spectra, and behaviors of XANES spectral shapes are reasonably explained with electronic structure considerations. Results of such analysis revealed that Ni mainly contribute to the battery-redox-reaction, while Co contribute only at high potential regions, and Mn does not contribute to the reaction.

    AB - We report a result of combined in-situ x-ray absorption spectroscopy (XAS) and first-principles calculation study on LiNi1/3Co 1/3Mn1/3O2 cathode material, especially focusing on the roles of individual transition metals and oxygen for the battery reactions. The theoretical X-ray Absorption Near Edge Structure (XANES) spectra simulations of LixNi1/3Co1/3Mn1/3O2 have been well reproduced experimental in situ XANS spectra, and behaviors of XANES spectral shapes are reasonably explained with electronic structure considerations. Results of such analysis revealed that Ni mainly contribute to the battery-redox-reaction, while Co contribute only at high potential regions, and Mn does not contribute to the reaction.

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