Liu Yahua, Li Yuanyuan, Zuo Peipei, Chen Qianru, Tang Gonggen, Sun Pan, Yang Zhengjin, Xu Tongwen
CAS Key Laboratory of Soft Matter Chemistry, iCHEM (Collaborative Innovation Center of Chemistry for Energy Materials), Department of Chemistry, School of Chemistry and Materials, University of Science and Technology of China, Hefei, 230026, P.R. China.
ChemSusChem. 2020 May 8;13(9):2245-2249. doi: 10.1002/cssc.202000381. Epub 2020 Mar 19.
Viologen derivatives have been developed as negative electrolyte for neutral aqueous organic redox flow batteries (AOFBs), but the structure-performance relationship remains unclear. Here, it was investigated how the structure of viologens impacts their electrochemical behavior and thereby the battery performance, by taking hydroxylated viologens as examples. Calculations of frontier molecular orbital energy and molecular configuration promise to be an effective tool in predicting potential, kinetics, and stability, and may be broadly applicable. Specifically, a modified viologen derivative, BHOP-Vi, was proved to be the most favorable structure, enabling a concentrated 2 m battery to exhibit a power density of 110.87 mW cm and an excellent capacity retention rate of 99.953 % h .
紫精衍生物已被开发用作中性水系有机氧化还原液流电池（AOFBs）的负极电解液，但结构与性能的关系仍不清楚。在此，以羟基化紫精为例，研究了紫精的结构如何影响其电化学行为，进而影响电池性能。前线分子轨道能量和分子构型的计算有望成为预测电势、动力学和稳定性的有效工具，并且可能具有广泛的适用性。具体而言，一种改性紫精衍生物BHOP-Vi被证明是最有利的结构，能使浓度为2 m的电池展现出110.87 mW/cm的功率密度和99.953%/h的优异容量保持率。
