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首页> 外文期刊>Advanced energy materials >Conditions for Reversible Na Intercalation in Graphite: Theoretical Studies on the Interplay Among Guest Ions, Solvent, and Graphite Host
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Conditions for Reversible Na Intercalation in Graphite: Theoretical Studies on the Interplay Among Guest Ions, Solvent, and Graphite Host

机译：石墨中可逆Na嵌入的条件：客体离子，溶剂和石墨主体之间相互作用的理论研究

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摘要

Graphite is the most widely used anode material for Li-ion batteries and is also considered a promising anode for K-ion batteries. However, Na+, a similar alkali ion to Li+ or K+, is incapable of being intercalated into graphite and thus, graphite is not considered a potential electrode for Na-ion batteries. This atypical behavior of Na has drawn considerable attention; however, a clear explanation of its origin has not yet been provided. Herein, through a systematic investigation of alkali metal graphite intercalation compounds (AM-GICs, AM = Li, Na, K, Rb, Cs) in various solvent environments, it is demonstrated that the unfavorable local Na-graphene interaction primarily leads to the instability of Na-GIC formation but can be effectively modulated by screening Na ions with solvent molecules. Moreover, it is shown that the reversible Na intercalation into graphite is possible only for specific conditions of electrolytes with respect to the Na-solvent solvation energy and the lowest unoccupied molecular orbital level of the complexes. It is believed that these conditions are applicable to other electrochemical systems involving guest ions and an intercalation host and hint at a general strategy to tailor the electrochemical intercalation between pure guest ion intercalation and cointercalation.
机译：石墨是锂离子电池使用最广泛的阳极材料，也被认为是K离子电池有希望的阳极。然而，与Li +或K +相似的碱金属离子Na +不能插入石墨中，因此石墨不被视为Na离子电池的潜在电极。 Na的这种非典型行为引起了相当大的关注。但是，尚未提供其起源的明确解释。在此，通过对各种溶剂环境中碱金属石墨插层化合物（AM-GICs，AM = Li，Na，K，Rb，Cs）的系统研究，表明不良的局部Na-石墨烯相互作用主要导致不稳定性Na-GIC的形成，但可以通过用溶剂分子筛选Na离子进行有效调节。而且，已经表明，就钠溶剂化能和配合物的最低未占据分子轨道水平而言，仅对于电解质的特定条件，可逆地将Na嵌入石墨中是可能的。认为这些条件可适用于涉及客体离子和嵌入主体的其他电化学系统，并暗示了在纯客体离子嵌入和共嵌入之间定制电化学嵌入的一般策略。

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  • 来源
    《Advanced energy materials》 |2017年第2期|1601519.1-1601519.9|共9页
  • 作者

    Yoon Gabin; Kim Haegyeom; Park Inchul; Kang Kisuk;

  • 作者单位

    Seoul Natl Univ, Dept Mat Sci & Engn, Res Inst Adv Mat, 1 Gwanak Ro, Seoul 151742, South Korea|Seoul Natl Univ, Ctr Nanoparticle Res, Inst Basic Sci, 1 Gwanak Ro, Seoul 151742, South Korea;

    Seoul Natl Univ, Dept Mat Sci & Engn, Res Inst Adv Mat, 1 Gwanak Ro, Seoul 151742, South Korea|Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA;

    Seoul Natl Univ, Dept Mat Sci & Engn, Res Inst Adv Mat, 1 Gwanak Ro, Seoul 151742, South Korea|Seoul Natl Univ, Ctr Nanoparticle Res, Inst Basic Sci, 1 Gwanak Ro, Seoul 151742, South Korea;

    Seoul Natl Univ, Dept Mat Sci & Engn, Res Inst Adv Mat, 1 Gwanak Ro, Seoul 151742, South Korea|Seoul Natl Univ, Ctr Nanoparticle Res, Inst Basic Sci, 1 Gwanak Ro, Seoul 151742, South Korea;

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  • 正文语种 eng
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  • 关键词

    cointercalation; graphite intercalation compounds; first-principles calculations; Na-ion batteries;

    机译：共插层;石墨插层化合物;第一性原理计算;钠离子电池;

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