Discovery of aza-aromatic anolytes for aqueous redox flow batteries via high-throughput screening

Abstract

Aza-aromatics have recently emerged as a propitious class of electroactive compounds for energy storage in aqueous redox flow batteries (ARFBs). Here, using high-throughput virtual screening (HTVS), we explored a focused...

Virtual screening of organic quinones as cathode materials for sodium-ion batteries

“…Benefiting from the recent advances in computational techniques, workflows, and computing architectures, high-throughput virtual screening (HTVS) can speed up the identification of topperforming leads within a chemical search space. Recent HTVS efforts demonstrated the effectiveness of this approach for the accelerated exploration of organic-based electroactive materials for batteries [15][16][17][18] . Several important metrics, which are related to the projected performance of the active materials, can selectively and hierarchically be incorporated into the sifting stages of HTVS computational funnels 17,[19][20][21] .…”

“…Recent HTVS efforts have demonstrated the effectiveness of this approach for the accelerated exploration of organic-based electroactive materials for batteries. [15][16][17][18] Several important metrics that are related to the projected performance of the active materials can selectively and hierarchically be incorporated into the sifting stages of HTVS computational funnels. 17,[19][20][21] In this way, a workable number of candidate materials for the in-depth theoretical and experimental studies are down-selected from a vast screening space of chemical compounds in a notably reduced time window.…”

Discovery of lead quinone cathode materials for Li-ion batteries

“…These electron-withdrawing and electron-donating chemical groups were chosen to enlarge the electrochemical window of the CQSs. 13,37,38 Each CQS was exhaustively enumerated using a single type of R-group without combining different R-groups. The range of functionalized positions of R-groups varied between zero and the maximum number of H atoms that are present on that specic CQS.…”

RedDB, a computational database of electroactive molecules for aqueous redox flow batteries

“…In this work, we present a computational database, RedDB, that has been populated on a focused chemical space of candidate electroactive compounds as based on the two promising classes of ARFB molecules, namely, quinones [7][8][9][10][11] and aza-aromatics [12][13][14][15][16][17] . RedDB is created by using the calculation data from physics-based simulation tools that employ molecular mechanics and quantum chemistry methods, in addition to the contemporary machine learning (ML) and cheminformatics generated data of the compounds.…”