2021
DOI: 10.33774/chemrxiv-2021-t2wqk
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Data-driven discovery of small electroactive molecules for energy storage in aqueous redox flow batteries

Abstract: Owing to advancements in computing power and improvements in automation of modelling, high-throughput virtual screening (HTVS) has increasingly been used for materials data generation.Here, we applied a HTVS-guided experimental study for the large-scale exploration of quinone-like anolytes for aqueous redox flow batteries (ARFBs). This includes the design of a focused virtual chemical library inspired by small colorant molecules, quantum chemical prediction of redox properties, machine learning prediction of a… Show more

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References 45 publications
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