Connecting the irreversible capacity loss in Li-ion batteries with the electronic insulating properties of solid electrolyte interphase (SEI) components

Yu Xiao Lin, Zhe Liu, Kevin Leung, Long Qing Chen, Peng Lu, Yue Qi

    Research output: Research - peer-reviewArticle

    • 14 Citations

    Abstract

    The formation and continuous growth of a solid electrolyte interphase (SEI) layer are responsible for the irreversible capacity loss of batteries in the initial and subsequent cycles, respectively. In this article, the electron tunneling barriers from Li metal through three insulating SEI components, namely Li2CO3, LiF and Li3PO4, are computed by density function theory (DFT) approaches. Based on electron tunneling theory, it is estimated that sufficient to block electron tunneling. It is also found that the band gap decreases under tension while the work function remains the same, and thus the tunneling barrier decreases under tension and increases under compression. A new parameter, η, characterizing the average distances between anions, is proposed to unify the variation of band gap with strain under different loading conditions into a single linear function of η. An analytical model based on the tunneling results is developed to connect the irreversible capacity loss, due to the Li ions consumed in forming these SEI component layers on the surface of negative electrodes. The agreement between the model predictions and experimental results suggests that only the initial irreversible capacity loss is due to the self-limiting electron tunneling property of the SEI.

    LanguageEnglish (US)
    Pages221-230
    Number of pages10
    JournalJournal of Power Sources
    Volume309
    DOIs
    StatePublished - Mar 31 2016

    Profile

    solid electrolytes
    electron tunneling
    electric batteries
    electronics
    ions
    Electron tunneling
    Solid electrolytes
    Lithium-ion batteries
    Energy gap
    anions
    cycles
    electrodes
    predictions
    metals
    Carbon Monoxide
    Probability density function
    Anions
    Analytical models
    Metals
    Ions

    Keywords

    • Density function theory
    • Electron tunneling model
    • Irreversible capacity loss
    • Lithium ion battery
    • Solid electrolyte interphase
    • Stress and strain

    ASJC Scopus subject areas

    • Electrical and Electronic Engineering
    • Energy Engineering and Power Technology
    • Renewable Energy, Sustainability and the Environment
    • Physical and Theoretical Chemistry

    Cite this

    Connecting the irreversible capacity loss in Li-ion batteries with the electronic insulating properties of solid electrolyte interphase (SEI) components. / Lin, Yu Xiao; Liu, Zhe; Leung, Kevin; Chen, Long Qing; Lu, Peng; Qi, Yue.

    In: Journal of Power Sources, Vol. 309, 31.03.2016, p. 221-230.

    Research output: Research - peer-reviewArticle

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    abstract = "The formation and continuous growth of a solid electrolyte interphase (SEI) layer are responsible for the irreversible capacity loss of batteries in the initial and subsequent cycles, respectively. In this article, the electron tunneling barriers from Li metal through three insulating SEI components, namely Li2CO3, LiF and Li3PO4, are computed by density function theory (DFT) approaches. Based on electron tunneling theory, it is estimated that sufficient to block electron tunneling. It is also found that the band gap decreases under tension while the work function remains the same, and thus the tunneling barrier decreases under tension and increases under compression. A new parameter, η, characterizing the average distances between anions, is proposed to unify the variation of band gap with strain under different loading conditions into a single linear function of η. An analytical model based on the tunneling results is developed to connect the irreversible capacity loss, due to the Li ions consumed in forming these SEI component layers on the surface of negative electrodes. The agreement between the model predictions and experimental results suggests that only the initial irreversible capacity loss is due to the self-limiting electron tunneling property of the SEI.",
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    AU - Lu,Peng

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