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Active Learning Guided Computational Discovery of Plant-Based Redoxmers for Organic Nonaqueous Redox Flow Batteries

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Download Hi-Res ImageDownload to MS-PowerPointCite This:ACS Appl. Mater. Interfaces 2023, 15, 50, 58309-58319
  • Editors Choice
Energy, Environmental, and Catalysis Applications

Active Learning Guided Computational Discovery of Plant-Based Redoxmers for Organic Nonaqueous Redox Flow Batteries
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  • Akash Jain
    Akash Jain
    Joint Center for Energy Storage Research (JCESR), Argonne National Laboratory, Lemont, Illinois 60439, United States
    Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States
    More by Akash Jain
  • Ilya A. Shkrob
    Ilya A. Shkrob
    Joint Center for Energy Storage Research (JCESR), Argonne National Laboratory, Lemont, Illinois 60439, United States
    Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States
    More by Ilya A. Shkrob
    Orcidhttps://orcid.org/0000-0002-8851-8220
  • Hieu A. Doan
    Hieu A. Doan
    Joint Center for Energy Storage Research (JCESR), Argonne National Laboratory, Lemont, Illinois 60439, United States
    Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States
    More by Hieu A. Doan
    Orcidhttps://orcid.org/0000-0003-1460-9004
  • Keir Adams
    Keir Adams
    Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States
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  • Jeffrey S. Moore
    Jeffrey S. Moore
    Department of Chemistry, University of Illinois Urbana−Champaign, Urbana, Illinois 61801, United States
    Beckman Institute for Advanced Science and Technology and Cancer Center at Illinois, University of Illinois Urbana−Champaign, Urbana, Illinois 61801, United States
    More by Jeffrey S. Moore
    Orcidhttps://orcid.org/0000-0001-5841-6269
  • Rajeev S. Assary*
    Rajeev S. Assary
    Joint Center for Energy Storage Research (JCESR), Argonne National Laboratory, Lemont, Illinois 60439, United States
    Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States
    *(R.S.A.) Email [email protected]; Phone 630-252-3536.
    More by Rajeev S. Assary
    Orcidhttps://orcid.org/0000-0002-9571-3307
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ACS Applied Materials & Interfaces

Cite this: ACS Appl. Mater. Interfaces 2023, 15, 50, 58309–58319
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https://doi.org/10.1021/acsami.3c11741
Published December 10, 2023
Copyright © 2023 UChicago Argonne, LLC, Operator of Argonne National Laboratory. Published by American Chemical Society
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Abstract

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Organic nonaqueous redox flow batteries (O-NRFBs) are promising energy storage devices due to their scalability and reliance on sourceable materials. However, finding suitable redox-active organic molecules (redoxmers) for these batteries remains a challenge. Using plant-based compounds as precursors for these redoxmers can decrease their costs and environmental toxicity. In this computational study, flavonoid molecules have been examined as potential redoxmers for O-NRFBs. Flavone and isoflavone derivatives were selected as catholyte (positive charge carrier) and anolyte (negative charge carrier) molecules, respectively. To drive their redox potentials to the opposite extremes, in silico derivatization was performed using a novel algorithm to generate a library of > 40000 candidate molecules that penalizes overly complex structures. A multiobjective Bayesian optimization based active learning algorithm was then used to identify best redoxmer candidates in these search spaces. Our study provides methodologies for molecular design and optimization of natural scaffolds and highlights the need of incorporating expert chemistry awareness of the natural products and the basic rules of synthetic chemistry in machine learning.

Copyright © 2023 UChicago Argonne, LLC, Operator of Argonne National Laboratory. Published by American Chemical Society

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The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acsami.3c11741.

  • Additional details of the machine learning and analysis; Tables S1–S5 and Figures S1–S12) (PDF)

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ACS Applied Materials & Interfaces

Cite this: ACS Appl. Mater. Interfaces 2023, 15, 50, 58309–58319
Click to copy citationCitation copied!
https://doi.org/10.1021/acsami.3c11741
Published December 10, 2023
Copyright © 2023 UChicago Argonne, LLC, Operator of Argonne National Laboratory. Published by American Chemical Society
Request reuse permissions

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