Regulating Cu-F bonding force with cobalt phthalocyanine to boost the reversibility of CuF2 for endurable lithium-ion storage within moderate voltage-cutoff window

IF 4.5 3区化学 Q1 Chemical Engineering

Journal of Electroanalytical Chemistry Pub Date : 2023-09-01 DOI:10.1016/j.jelechem.2023.117666

Wenhao Yu, Wenruo Li, Luzheng Zhao, Weiqiang Kong, Shaofeng Xu, Xu Han, Haoyuan Zhu, Shun Liu, Jiancong Guo, Zhongsheng Wen

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Abstract

CuF₂ is a promising candidate of electrode materials for lithium-ion batteries due to its high specific capacity, high power density and environmental friendliness. However, the irreversible phase conversion and sluggish kinetics caused by serious copper dissolution and low conductivity make CuF₂ difficult to achieve long cycling life. A facile strategy to incorporate CoPPc into CuF₂ was proposed firstly to regulate the Cu-F bonding force to realize the high reversibility of CuF₂ for lithium-ion storage. The results of DFT calculation, differential charge density simulation, work function calculation and COHP bond level calculation show that the existence of CoPPc can improve the surface charge distribution of CuF₂ and thus improve the reversibility for durable lithium-ion storage. The cycle life performance of the CuF₂@CoPPc composite electrode obtained by this method reached staggering 500 cycles and the capacity remained at 594.8 mAh/g.

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用酞菁钴调节Cu-F结合力，提高CuF2的可逆性，在中等电压截止窗内实现锂离子的持久存储

CuF2具有高比容量、高功率密度、环境友好等优点，是锂离子电池电极材料的理想选择。但由于铜溶解严重，电导率低，相变不可逆，反应动力学缓慢，使得CuF2难以达到较长的循环寿命。首先提出了一种简便的将CoPPc加入到CuF2中调节Cu-F结合力的策略，以实现CuF2对锂离子存储的高可逆性。DFT计算、差分电荷密度模拟、功函数计算和COHP键能级计算结果表明，CoPPc的存在可以改善CuF2的表面电荷分布，从而提高锂离子持久存储的可逆性。通过该方法获得的CuF2@CoPPc复合电极的循环寿命性能达到了惊人的500次循环，容量保持在594.8 mAh/g。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Electroanalytical Chemistry Chemical Engineering-General Chemical Engineering

CiteScore

7.50

自引率

6.70%

发文量

912

审稿时长

>12 weeks

期刊介绍： The Journal of Electroanalytical Chemistry is the foremost international journal devoted to the interdisciplinary subject of electrochemistry in all its aspects, theoretical as well as applied. Electrochemistry is a wide ranging area that is in a state of continuous evolution. Rather than compiling a long list of topics covered by the Journal, the editors would like to draw particular attention to the key issues of novelty, topicality and quality. Papers should present new and interesting electrochemical science in a way that is accessible to the reader. The presentation and discussion should be at a level that is consistent with the international status of the Journal. Reports describing the application of well-established techniques to problems that are essentially technical will not be accepted. Similarly, papers that report observations but fail to provide adequate interpretation will be rejected by the Editors. Papers dealing with technical electrochemistry should be submitted to other specialist journals unless the authors can show that their work provides substantially new insights into electrochemical processes.