Theoretical and Computational Chemistry

RedDB, a Computational Database of Electroactive Molecules for Aqueous Redox Flow Batteries



An increasing number of electroactive compounds have recently been explored for their use in high-performance redox flow batteries for grid-scale energy storage. Given the vast and highly diverse chemical space of the candidate compounds, it is alluring to access their physicochemical properties in a speedy way. High-throughput virtual screening approaches, which use powerful combinatorial techniques for systematic enumerations of large virtual chemical libraries and respective property evaluations, are indispensable tools for an agile exploration of the designated chemical space. Herein, RedDB: a computational database that contains 31,677 molecules from two prominent classes of organic electroactive compounds, quinones and aza-aromatics, has been presented. RedDB incorporates miscellaneous physicochemical property information of the compounds that can potentially be employed as battery performance descriptors. RedDB’s development steps, including: i)chemical library generation, ii) molecular property prediction based on quantum chemical calculations, iii) aqueous solubility prediction using machine learning, and iv) data processing and database creation, have been described.


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Supplementary material

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