Theoretical study on stability of lithium ion battery in charging process: Analysis based on partial charge and partial energy

Yusuke Yamauchi, Hiromi Nakai

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    4 Citations (Scopus)

    Abstract

    The stability of the lithium ion battery (LIB) using LiCoO2 as a cathode material in charging/discharging process was investigated on the basis of the first-principles density functional theory calculations. The voltage curve obtained by total electronic energy reproduced the trend of the experimental data such as the instability of the battery at the charged state. Mulliken's population analysis (MPA) and energy density analysis (EDA) techniques were utilized to estimate the partial charge and partial energy in LixCoO2 species. During charging/discharging, Mulliken charge of oxygen changes and, therefore, its local energy varies. On the other hand, the local energy of cobalt drastically changes at low lithium content, whereas its Mulliken charge approximately remains constant. The present results indicate that the local analysis is essential to clarify the origin of the stability of LIB.

    Original languageEnglish
    JournalJournal of the Electrochemical Society
    Volume160
    Issue number9
    DOIs
    Publication statusPublished - 2013

    Fingerprint

    charging
    electric batteries
    lithium
    ions
    Cobalt
    Lithium
    Density functional theory
    energy
    Cathodes
    Oxygen
    cobalt
    flux density
    cathodes
    Electric potential
    density functional theory
    trends
    Lithium-ion batteries
    electric potential
    oxygen
    curves

    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

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    abstract = "The stability of the lithium ion battery (LIB) using LiCoO2 as a cathode material in charging/discharging process was investigated on the basis of the first-principles density functional theory calculations. The voltage curve obtained by total electronic energy reproduced the trend of the experimental data such as the instability of the battery at the charged state. Mulliken's population analysis (MPA) and energy density analysis (EDA) techniques were utilized to estimate the partial charge and partial energy in LixCoO2 species. During charging/discharging, Mulliken charge of oxygen changes and, therefore, its local energy varies. On the other hand, the local energy of cobalt drastically changes at low lithium content, whereas its Mulliken charge approximately remains constant. The present results indicate that the local analysis is essential to clarify the origin of the stability of LIB.",
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    T1 - Theoretical study on stability of lithium ion battery in charging process

    T2 - Analysis based on partial charge and partial energy

    AU - Yamauchi, Yusuke

    AU - Nakai, Hiromi

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    N2 - The stability of the lithium ion battery (LIB) using LiCoO2 as a cathode material in charging/discharging process was investigated on the basis of the first-principles density functional theory calculations. The voltage curve obtained by total electronic energy reproduced the trend of the experimental data such as the instability of the battery at the charged state. Mulliken's population analysis (MPA) and energy density analysis (EDA) techniques were utilized to estimate the partial charge and partial energy in LixCoO2 species. During charging/discharging, Mulliken charge of oxygen changes and, therefore, its local energy varies. On the other hand, the local energy of cobalt drastically changes at low lithium content, whereas its Mulliken charge approximately remains constant. The present results indicate that the local analysis is essential to clarify the origin of the stability of LIB.

    AB - The stability of the lithium ion battery (LIB) using LiCoO2 as a cathode material in charging/discharging process was investigated on the basis of the first-principles density functional theory calculations. The voltage curve obtained by total electronic energy reproduced the trend of the experimental data such as the instability of the battery at the charged state. Mulliken's population analysis (MPA) and energy density analysis (EDA) techniques were utilized to estimate the partial charge and partial energy in LixCoO2 species. During charging/discharging, Mulliken charge of oxygen changes and, therefore, its local energy varies. On the other hand, the local energy of cobalt drastically changes at low lithium content, whereas its Mulliken charge approximately remains constant. The present results indicate that the local analysis is essential to clarify the origin of the stability of LIB.

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