An Extremely Stable and Soluble NH₂-Substituted Anthraquinone Electrolyte for Aqueous Redox Flow Batteries

Journal Article · 14 December 2023 · ACS Applied Energy Materials

DOI: https://doi.org/10.1021/acsaem.3c01943 · OSTI ID:2349070

Alfaraidi, Abdulrahman M. ^[1]; Xi, Dawei ^[2]; Ni, Nina ^[2]; George, Thomas Y.  ^[2]; Tsukamoto, Tatsuhiro ^[2]; Gordon, Roy G.  ^[2]; Aziz, Michael J.  ^[2]; Liu, Richard Y.  ^[2]

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1. Harvard Univ., Cambridge, MA (United States); Harvard University
2. Harvard Univ., Cambridge, MA (United States)

Aqueous redox flow batteries require long-term stable redox molecules for electrical energy storage. Anthraquinones, especially ether bond-decorated ones, experience two dominant decomposition pathways, including side-chain loss and anthrone formation. Here, with the aid of DFT calculations, we designed an anthraquinone (3-NH₂-2-2PEAQ) bearing an ether substituent and a neighboring NH₂ group, which suppresses both of these decomposition mechanisms and exhibits a high solubility of 1.1 M. When paired with ferrocyanide in a full cell, this anthraquinone, at a concentration of 1.0 M, can operate at greater than 1 V with an extremely low capacity fade rate of 0.01%/day and a Coulombic efficiency above 99.8% while cycling for over a month. The synergistic effects of the ether and parent amino substituents are extremely sensitive to the precise substitution pattern of the anthraquinone. This study demonstrates the effectiveness of the judicious use of DFT-based prediction in rapidly identifying promising candidate electrolytes from a large chemical space.

• Research Organization: Harvard Univ., Cambridge, MA (United States)
• Sponsoring Organization: USDOE
• Grant/Contract Number: AC05-76RL01830
• OSTI ID: 2349070
• Journal Information: ACS Applied Energy Materials, Journal Name: ACS Applied Energy Materials Journal Issue: 24 Vol. 6; ISSN 2574-0962
• Publisher: American Chemical Society (ACS)Copyright Statement
• Country of Publication: United States
• Language: English