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

Masaki Okoshi, Yuki Yamad, Atsuo Yamad, Hiromi Nakai

    Research output: Contribution to journalArticle

    80 Citations (Scopus)

    Abstract

    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.

    Original languageEnglish
    JournalJournal of the Electrochemical Society
    Volume160
    Issue number11
    DOIs
    Publication statusPublished - 2013

    Fingerprint

    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

    Cite this

    Theoretical analysis on de-solvation of lithium, sodium, and magnesium cations to organic electrolyte solvents. / Okoshi, Masaki; Yamad, Yuki; Yamad, Atsuo; Nakai, Hiromi.

    In: Journal of the Electrochemical Society, Vol. 160, No. 11, 2013.

    Research output: Contribution to journalArticle

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