Theoretical analysis on de-solvation of lithium, sodium, and magnesium cations to organic electrolyte solvents

Masaki Okoshi, Yuki Yamad, Atsuo Yamad, Hiromi Nakai

    研究成果: Article

    91 引用 (Scopus)

    抄録

    De-solvation of a Li ion at an electrode/electrolyte interface can be the rate-determining step of the reaction in lithium-ion secondary batteries. The present study theoretically evaluates the de-solvation energies of Li, Na, and Mg ions to organic electrolyte solvents. The Na-ion complexes revealed commonly smaller de-solvation energies compared to the Li-ion complexes due to the weaker Lewis acidity, while the solvation structures were similar to each other. The Mg-ion complexes showed remarkably larger de-solvation energies because of the double positive charge. The increase of coordination number, which was associated with the change in the solvation structure, was observed for the Mg-ion complexes. Detailed analysis revealed good correlations between the de-solvation energies and the electrostatic potentials made by the solvents, as well as the chemical hardness of the solvents.

    元の言語English
    ジャーナルJournal of the Electrochemical Society
    160
    発行部数11
    DOI
    出版物ステータスPublished - 2013

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    Solvation
    Lithium
    Magnesium
    Electrolytes
    solvation
    Cations
    magnesium
    lithium
    Positive ions
    Sodium
    sodium
    electrolytes
    Ions
    cations
    ions
    storage batteries
    Secondary batteries
    energy
    coordination number
    Acidity

    ASJC Scopus subject areas

    • Electrochemistry
    • Electronic, Optical and Magnetic Materials
    • Materials Chemistry
    • Surfaces, Coatings and Films
    • Renewable Energy, Sustainability and the Environment
    • Condensed Matter Physics

    これを引用

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    AU - Yamad, Yuki

    AU - Yamad, Atsuo

    AU - Nakai, Hiromi

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    AB - De-solvation of a Li ion at an electrode/electrolyte interface can be the rate-determining step of the reaction in lithium-ion secondary batteries. The present study theoretically evaluates the de-solvation energies of Li, Na, and Mg ions to organic electrolyte solvents. The Na-ion complexes revealed commonly smaller de-solvation energies compared to the Li-ion complexes due to the weaker Lewis acidity, while the solvation structures were similar to each other. The Mg-ion complexes showed remarkably larger de-solvation energies because of the double positive charge. The increase of coordination number, which was associated with the change in the solvation structure, was observed for the Mg-ion complexes. Detailed analysis revealed good correlations between the de-solvation energies and the electrostatic potentials made by the solvents, as well as the chemical hardness of the solvents.

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