Theoretical insights on the hydration of quinones as catholytes in aqueous redox flow batteries

doi:10.1016/j.cjche.2021.06.016

中国化学工程学报 ›› 2021, Vol. 37 ›› Issue (9): 72-78.DOI: 10.1016/j.cjche.2021.06.016

• Chemical Engineering Thermodynamics • 上一篇下一篇

Theoretical insights on the hydration of quinones as catholytes in aqueous redox flow batteries

Jipeng Li¹, Huan Xu¹, Jingqi Wang¹, Yujun Wang¹, Diannan Lu¹, Jichang Liu², Jianzhong Wu³

1. Department of Chemical Engineering, Tsinghua University, Beijing 100084, China;
2. State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China;
3. Department of Chemical and Environmental Engineering and Department of Mathematics, University of California, Riverside, CA 92521, USA

收稿日期:2021-02-20 修回日期:2021-06-10 出版日期:2021-09-28 发布日期:2021-11-02
通讯作者: Diannan Lu, Jichang Liu, Jianzhong Wu
基金资助:
This work is supported by the National Natural Science Foundation of China (U1862204) and the U. S. National Science Foundation (NSF-1940118). The numerical calculations were performed at the "Tianhe-2" platform supported by Guangzhou Supercomputer Centre.

Theoretical insights on the hydration of quinones as catholytes in aqueous redox flow batteries

Jipeng Li¹, Huan Xu¹, Jingqi Wang¹, Yujun Wang¹, Diannan Lu¹, Jichang Liu², Jianzhong Wu³

1. Department of Chemical Engineering, Tsinghua University, Beijing 100084, China;
2. State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China;
3. Department of Chemical and Environmental Engineering and Department of Mathematics, University of California, Riverside, CA 92521, USA

Received:2021-02-20 Revised:2021-06-10 Online:2021-09-28 Published:2021-11-02
Contact: Diannan Lu, Jichang Liu, Jianzhong Wu
Supported by:
This work is supported by the National Natural Science Foundation of China (U1862204) and the U. S. National Science Foundation (NSF-1940118). The numerical calculations were performed at the "Tianhe-2" platform supported by Guangzhou Supercomputer Centre.

摘要/Abstract

摘要： Quinones have been widely studied as a potential catholyte in water-based redox flow batteries (RFBs) due to their ability to carry both electrons and protons in aqueous solutions. The wide variety of quinones and derivatives offers exciting opportunities to optimize the device performance while poses theoretical challenges to quantify their electrochemical behavior as required for molecular design. Computational screening of target quinones with high performance is far from satisfactory. While solvation of quinones affects their potential application in RFBs in terms of both electrochemical windows, stability, and charge transport, experimental data for the solvation structure and solvation free energies are rarely available if not incomplete. Besides, conventional thermodynamic models are mostly unreliable to estimate the properties of direct interest for electrochemical applications. Here, we analyze the hydration free energies of more than 1,400 quinones by combining the first-principles calculations and the classical density functional theory. In order to attain chemical insights and possible trends, special attention is placed on the effects of "backbones" and functional groups on the solvation behavior. The theoretical results provide a thermodynamic basis for the design, synthesis, and screening of high-performance catholytes for electrical energy storage.

关键词: Quinones, Classical density functional theory (cDFT), Quantum mechanics (QM), Water-based redox flow batteries (RFBs), Solubility, Solvation free energy

Abstract: Quinones have been widely studied as a potential catholyte in water-based redox flow batteries (RFBs) due to their ability to carry both electrons and protons in aqueous solutions. The wide variety of quinones and derivatives offers exciting opportunities to optimize the device performance while poses theoretical challenges to quantify their electrochemical behavior as required for molecular design. Computational screening of target quinones with high performance is far from satisfactory. While solvation of quinones affects their potential application in RFBs in terms of both electrochemical windows, stability, and charge transport, experimental data for the solvation structure and solvation free energies are rarely available if not incomplete. Besides, conventional thermodynamic models are mostly unreliable to estimate the properties of direct interest for electrochemical applications. Here, we analyze the hydration free energies of more than 1,400 quinones by combining the first-principles calculations and the classical density functional theory. In order to attain chemical insights and possible trends, special attention is placed on the effects of "backbones" and functional groups on the solvation behavior. The theoretical results provide a thermodynamic basis for the design, synthesis, and screening of high-performance catholytes for electrical energy storage.

Key words: Quinones, Classical density functional theory (cDFT), Quantum mechanics (QM), Water-based redox flow batteries (RFBs), Solubility, Solvation free energy

Jipeng Li, Huan Xu, Jingqi Wang, Yujun Wang, Diannan Lu, Jichang Liu, Jianzhong Wu. Theoretical insights on the hydration of quinones as catholytes in aqueous redox flow batteries[J]. 中国化学工程学报, 2021, 37(9): 72-78.

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Theoretical insights on the hydration of quinones as catholytes in aqueous redox flow batteries

Theoretical insights on the hydration of quinones as catholytes in aqueous redox flow batteries

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