Identifying the tuning key of disproportionation redox reaction in terephthalate: A Li-based anode for sustainable organic batteries

Amitava Banerjee*, Rafael B. Araujo, Martin Sjödin, Rajeev Ahuja

*この研究の対応する著者

    研究成果: Article査読

    8 被引用数 (Scopus)

    抄録

    The ever-increasing consumption of energy storage devices has pushed the scientific community to realize strategies toward organic electrodes with superior properties. This is owed to advantages such as economic viability and eco-friendliness. In this context, the family of conjugated dicarboxylates has emerged as an interesting candidate for the application as negative electrodes in advanced Li-ion batteries due to the revealed thermal stability, rate capability, high capacity and high cyclability. This work aims to rationalize the effects of small molecular modifications on the electrochemical properties of the terephthalate anode by means of first principles calculations. The crystal structure prediction of the investigated host compounds dilithium terephthalate (Li2TP) and diethyl terephthalate (Et2Li0TP) together with their crystal modification upon battery cycling enable us to calculate the potential profile of these materials. Distinct underlying mechanisms of the redox reactions were obtained where Li2TP comes with a disproportionation reaction while Et2Li0TP displays sequential redox reactions. This effect proved to be strongly correlated to the Li coordination number evolution upon the Li insertion into the host structures. Finally, the calculations of sublimation enthalpy inferred that polymerization techniques could easily be employed in Et2Li0TP as compared to Li2TP. Similar results are observed with methyl, propyl, and vinyl capped groups. That could be a strategy to enhance the properties of this compound placing it into the gallery of the new anode materials for state of art Li-batteries.

    本文言語English
    ページ(範囲)301-308
    ページ数8
    ジャーナルNano Energy
    47
    DOI
    出版ステータスPublished - 2018 5 1

    ASJC Scopus subject areas

    • 再生可能エネルギー、持続可能性、環境
    • 材料科学(全般)
    • 電子工学および電気工学

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