Data-driven discovery of small electroactive molecules for energy storage in aqueous redox flow batteries
نویسندگان
چکیده
A high-throughput virtual screening (HTVS)-guided experimental study is applied for the large-scale exploration of quinone-like anolytes aqueous redox flow batteries (ARFBs). This includes design a focused chemical library inspired by stable molecules, quantum prediction properties, machine learning solubility, automated search commercial availability on vendor databases, and electrochemical characterization promising compounds. Screening in space 3257 pairs led to 205 predicted candidates with higher solubility lower potential than that anthraquinone-2,7-disulfonic acid (AQDS) anolyte used ARFBs. Through studies commercially available compounds, molecules show good performance practical ARFB setup are identified. Among them, indigo trisulfonate [Indigo-3(SO3H)] showed capacity retention, coulombic efficiency AQDS its predecessors. The data-driven material approach therefore highly effective future explorations energy storage
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ژورنال
عنوان ژورنال: Energy Storage Materials
سال: 2022
ISSN: ['2405-8297', '2405-8289']
DOI: https://doi.org/10.1016/j.ensm.2022.02.013