High resolution x-ray absorption and emission spectroscopy of LixCoO2 single crystals as a function delithiation

L. Simonelli, E. Paris, C. Iwai, K. Miyoshi, J. Takeuchi, Takashi Mizokawa, N. L. Saini

    Research output: Contribution to journalArticle

    2 Citations (Scopus)

    Abstract

    The effect of delithiation in LixCoO2 is studied by high resolution Co K-edge x-ray absorption and x-ray emission spectroscopy. Polarization dependence of the x-ray absorption spectra on single crystal samples is exploited to reveal information on the anisotropic electronic structure. We find that the electronic structure of LixCoO2 is significantly affected by delithiation in which the Co ions oxidation state tending to change from 3+ to 4+. The Co intersite (intrasite) 4p-3d hybridization suffers a decrease (increase) by delithiation. The unoccupied 3d t 2g orbitals with a 1g symmetry, containing substantial O 2p character, hybridize isotropically with Co 4p orbitals and likely to have itinerant character unlike anisotropically hybridized 3d e g orbitals. Such a peculiar electronic structure could have significant effect on the mobility of Li in LixCoO2 cathode and hence the battery characteristics.

    Original languageEnglish
    Article number105702
    JournalJournal of Physics Condensed Matter
    Volume29
    Issue number10
    DOIs
    Publication statusPublished - 2017 Jan 31

    Fingerprint

    Emission spectroscopy
    Absorption spectroscopy
    x ray absorption
    x ray spectroscopy
    Electronic structure
    absorption spectroscopy
    Single crystals
    electronic structure
    X rays
    orbitals
    high resolution
    single crystals
    spectroscopy
    x ray spectra
    electric batteries
    Absorption spectra
    Cathodes
    cathodes
    Ions
    Polarization

    ASJC Scopus subject areas

    • Materials Science(all)
    • Condensed Matter Physics

    Cite this

    High resolution x-ray absorption and emission spectroscopy of LixCoO2 single crystals as a function delithiation. / Simonelli, L.; Paris, E.; Iwai, C.; Miyoshi, K.; Takeuchi, J.; Mizokawa, Takashi; Saini, N. L.

    In: Journal of Physics Condensed Matter, Vol. 29, No. 10, 105702, 31.01.2017.

    Research output: Contribution to journalArticle

    Simonelli, L. ; Paris, E. ; Iwai, C. ; Miyoshi, K. ; Takeuchi, J. ; Mizokawa, Takashi ; Saini, N. L. / High resolution x-ray absorption and emission spectroscopy of LixCoO2 single crystals as a function delithiation. In: Journal of Physics Condensed Matter. 2017 ; Vol. 29, No. 10.
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    abstract = "The effect of delithiation in LixCoO2 is studied by high resolution Co K-edge x-ray absorption and x-ray emission spectroscopy. Polarization dependence of the x-ray absorption spectra on single crystal samples is exploited to reveal information on the anisotropic electronic structure. We find that the electronic structure of LixCoO2 is significantly affected by delithiation in which the Co ions oxidation state tending to change from 3+ to 4+. The Co intersite (intrasite) 4p-3d hybridization suffers a decrease (increase) by delithiation. The unoccupied 3d t 2g orbitals with a 1g symmetry, containing substantial O 2p character, hybridize isotropically with Co 4p orbitals and likely to have itinerant character unlike anisotropically hybridized 3d e g orbitals. Such a peculiar electronic structure could have significant effect on the mobility of Li in LixCoO2 cathode and hence the battery characteristics.",
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    AU - Paris, E.

    AU - Iwai, C.

    AU - Miyoshi, K.

    AU - Takeuchi, J.

    AU - Mizokawa, Takashi

    AU - Saini, N. L.

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    AB - The effect of delithiation in LixCoO2 is studied by high resolution Co K-edge x-ray absorption and x-ray emission spectroscopy. Polarization dependence of the x-ray absorption spectra on single crystal samples is exploited to reveal information on the anisotropic electronic structure. We find that the electronic structure of LixCoO2 is significantly affected by delithiation in which the Co ions oxidation state tending to change from 3+ to 4+. The Co intersite (intrasite) 4p-3d hybridization suffers a decrease (increase) by delithiation. The unoccupied 3d t 2g orbitals with a 1g symmetry, containing substantial O 2p character, hybridize isotropically with Co 4p orbitals and likely to have itinerant character unlike anisotropically hybridized 3d e g orbitals. Such a peculiar electronic structure could have significant effect on the mobility of Li in LixCoO2 cathode and hence the battery characteristics.

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