Non‐Conjugated Dicarboxylate Anode Materials for Electrochemical Cells,Angewandte Chemie International Edition

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Non‐Conjugated Dicarboxylate Anode Materials for Electrochemical Cells
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2018-06-19 , DOI: 10.1002/anie.201801654
Chao Ma ₁ , Xiaolin Zhao _{2,

3} , Litao Kang ₃ , Kai-Xue Wang ₁ , Jie-Sheng Chen ₁ , Wenqing Zhang ₂ , Jianjun Liu ₂

Affiliation

Classical organic anode materials for Na‐ion batteries are mostly based on conjugated carboxylate compounds, which can stabilize added electrons by the double‐bond reformation mechanism. Now, 1,4‐cyclohexanedicarboxylic acid (C₈H₁₂O₄, CHDA) with a non‐conjugated ring (−C₆H₁₀−) connected with carboxylates is shown to undergo electrochemical reactions with two Na ions, delivering a high charge specific capacity of 284 mA h g⁻¹ (249 mA h g⁻¹ after 100 cycles), and good rate performance. First‐principles calculations indicate that hydrogen‐transfer‐mediated orbital conversion from antibonding π* to bonding σ stabilize two added electrons, and reactive intermediate with unpaired electron is suppressed by localization of σ‐bonds and steric hindrance. An advantage of CHDA as an anode material is good reversibility and relatively constant voltage. A large variety of organic non‐conjugated compounds are predicted to be promising anode materials for sodium‐ion batteries.

中文翻译：

用于电化学电池的非共轭二羧酸盐阳极材料

用于Na-离子电池的经典有机阳极材料主要基于共轭羧酸盐化合物，该化合物可通过双键重整机制稳定添加的电子。现在，具有与羧酸盐连接的非共轭环（-C ₆ H _10-）的1,4-环己烷二甲酸（C ₈ H ₁₂ O ₄，CHDA）已显示与两个Na离子发生电化学反应，从而释放出高电荷比容量为284 mA hg ^-1（249 mA hg ^-1100个周期后），并具有良好的速率性能。第一性原理计算表明，氢转移介导的从反键π*到键σ的轨道转换稳定了两个添加的电子，而具有不成对电子的反应性中间体被σ键的位置和位阻所抑制。CHDA作为阳极材料的一个优点是可逆性好，电压相对恒定。预计各种各样的有机非共轭化合物将成为钠离子电池的有前途的负极材料。

更新日期：2018-06-19

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