Redox flow batteries (RFBs) are promising candidates for large-scale energy storage systems (ESSs) due to their unique architecture that can decouple energy and power. Aqueous RFBs based on organic molecules (AORFBs) work with a non-flammable and intrinsically safe aqueous electrolyte, and organic compounds are performed as redox couples. The application of redox-active organics tremendously expands the development space of RFBs owing to the highly tunable molecule structure. Molecular engineering enables the exceptional merits in solubility, stability, and redox potential of different organic molecules. Herein, this review summarizes the application of molecular engineering to several organic compounds, focusing on the fundamental overview of their physicochemical properties and design strategies. We discuss the electrochemical merits and performances along with the intrinsic properties of the designed organic components. Finally, we outline the requirements for rational design of innovative organics to motivate more valuable research and present the prospect of molecule engineering used in AORFBs.

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