High-throughput solubility determination for data-driven materials design and discovery in redox flow battery research

Liang, Yangang; Job, Heather M.; Feng, Ruozhu; Parks, Fred C.; Hollas, Aaron M.; Zhang, Xin; Bowden, Mark E.; Noh, Juran; Murugesan, Vijayakumar; Wang, Wei

doi:10.1016/j.xcrp.2023.101633

DOE OSTI · 2204720

High-throughput solubility determination for data-driven materials design and discovery in redox flow battery research

Liang, Yangang·Job, Heather M.·Feng, Ruozhu·Parks, Fred C.·Hollas, Aaron M.·Zhang, Xin·Bowden, Mark E.·Noh, Juran·Murugesan, Vijayakumar·Wang, Wei

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Abstract

Solubility is crucial for redox flow batteries because it affects their energy density. A data-driven approach based on artificial intelligence/machine learning models can accelerate the development of highly soluble redox-active materials, but the lack of relevant, large-quantity data makes accurate solubility prediction difficult. To overcome this deficiency, we developed a high-throughput experimentation process that combines a robotically controlled platform with high-throughput methodology to collect large-scale and high-quality solubility data. We demonstrate the potential utility and applicability of this high-throughput process by measuring the aqueous and non-aqueous solubilities of redox-active materials and studying the effect of additives on their solubilities for both aqueous and non-aqueous redox flow battery applications. A redox flow battery based on our optimized negative electrolyte formulation and a ferrocyanide-positive electrolyte offers highly stable performance over 18 days (>100 cycles) with consistent capacity and a 24% boost in energy density.

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25 ENERGY STORAGE data-driven approach high throughput experimentation redox active materials redox flow batteries robotic platform shake-flask method solubility determination

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Liang, Yangang, Job, Heather M., Feng, Ruozhu, Parks, Fred C., Hollas, Aaron M., Zhang, Xin, Bowden, Mark E., Noh, Juran, Murugesan, Vijayakumar, Wang, Wei. 2023-10-10. High-throughput solubility determination for data-driven materials design and discovery in redox flow battery research. https://doi.org/10.1016/j.xcrp.2023.101633

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