Dilution of the Electron Density in the π-Conjugated Skeleton of Organic Cathode Materials Improves the Discharge Voltage.,ChemSusChem

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Dilution of the Electron Density in the π-Conjugated Skeleton of Organic Cathode Materials Improves the Discharge Voltage.
ChemSusChem ( IF 7.5 ) Pub Date : 2020-02-11 , DOI: 10.1002/cssc.201903502
Gaole Dai ₁ , Yehua Gao ₁ , Zhihui Niu ₂ , Ping He ₃ , Xiaohong Zhang ₁ , Yu Zhao ₁ , Haoshen Zhou _{3,

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Affiliation

Organic compounds are promising candidates as battery materials because they can be sourced from sustainable resources, have tunable structures, and are cheap. However, the working voltage of battery cells containing organic compounds as positive electrodes is relatively lower than that of those containing an inorganic counterpart. In this work, a strategy was developed to increase the discharge voltage of battery cells by diluting the electron density of N-based redox centers in conjugated organic materials. In electron-rich heterocyclic compounds that utilize N as the redox center, pentatomic rings such as carbazole derivatives exhibited a higher atomic-dipole-moment-corrected Hirshfeld charge population compared with hexatomic rings, which led to a significant increase in the oxidation potential. As a result, polymeric indolocarbazole derivatives showed a high discharge voltage of 3.7-4.3 V vs. Li+ /Li and good cycling performance. Such a strategy can be used to design high-voltage organic electrode materials containing other redox centers.

中文翻译：

在有机阴极材料的π共轭骨架中，电子密度的稀释提高了放电电压。

有机化合物有望用作电池材料，因为它们可以从可持续资源中获取，具有可调结构并且价格便宜。然而，包含有机化合物作为正极的电池单元的工作电压相对低于包含无机对应物的电池单元的工作电压。在这项工作中，开发了一种通过稀释共轭有机材料中基于N的氧化还原中心的电子密度来增加电池单元放电电压的策略。在以N为氧化还原中心的富电子杂环化合物中，咔唑衍生物等五原子环与六原子环相比，具有更高的原子偶极矩校正的Hirshfeld电荷种群，从而导致氧化电位显着增加。结果是，聚合物吲哚并咔唑衍生物相对于Li + / Li具有3.7-4.3 V的高放电电压，并具有良好的循环性能。这种策略可用于设计包含其他氧化还原中心的高压有机电极材料。

更新日期：2020-02-11

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