Accelerating the Pace of Oxygen Evolution Reaction Catalyst Discovery through Megalibraries
Iridium (Ir) catalysts are essential for the acidic oxygen evolution reaction (OER) in proton-exchange membrane water electrolyzers (PEMWEs), but their high cost, scarcity, and geographical concentration limit large-scale adoption. In addition, the discovery of non-Ir alternatives is slow due to the vast design space possible. Here, a "megalibrary" is used to explore the catalytic activity of ∼156 million distinct nanostructures comprised of Ru, Co, Mn, and Cr to find alternatives to Ir catalysts for OER. Over 40 RuCoMnCr oxides, ranging from low to high activity, were selected, scaled to milligram levels, and studied for their catalytic performance. The activities measured within the megalibrary closely correlated (<i>r</i> = 0.84) with those of the macroscopic samples. In a PEMWE, the most active catalyst, Ru<sub>52</sub>Co<sub>33</sub>Mn<sub>9</sub>Cr<sub>6</sub> oxide, demonstrated a voltage of 1.58 V at 1 A/cm<sup>2</sup> and 1.77 V at 3 A/cm<sup>2</sup>. At 1 A/cm<sup>2</sup>, it operated continuously for over 1000 h with an average voltage increase rate of 57 μV/h. This study establishes a roadmap to accelerate catalyst discovery for energy conversion, and the platform is a route to large data sets that will facilitate the development of AI and machine learning algorithms that can identify key catalyst design features.
Authors
- Zeyan Liu (ORCID: https://orcid.org/0000-0001-9237-7603)
- Ke Xie (ORCID: https://orcid.org/0000-0003-4220-272X)
- Jaerim Kim (ORCID: https://orcid.org/0000-0003-1534-4044)
- Jiashun Liang (ORCID: https://orcid.org/0000-0003-4328-1650)
- Alp Kulaksizoglu (ORCID: https://orcid.org/0000-0002-6608-8151)
- Connor R. McCormick (ORCID: https://orcid.org/0000-0002-3850-1543)
- Steven B. Torrisi (ORCID: https://orcid.org/0000-0002-4283-8077)
- Peter T. Smith (ORCID: https://orcid.org/0000-0002-8892-3752)
- Zihao Ye (ORCID: https://orcid.org/0000-0003-0616-5650)
- Bosi Peng (ORCID: https://orcid.org/0000-0001-9302-5925)
- Edward Hartley Sargent (ORCID: https://orcid.org/0000-0003-0396-6495)
- Chad Alexander Mirkin (ORCID: https://orcid.org/0000-0002-6634-7627)
- Jacob Pietryga (ORCID: https://orcid.org/0009-0009-6649-3665)
- Jin Huang (ORCID: https://orcid.org/0000-0002-2882-2634)
- Joseph H. Montoya (ORCID: https://orcid.org/0000-0001-5760-2860)
- Zhe Wang (ORCID: https://orcid.org/0000-0003-0988-8942)
- Xiaoyan Li (ORCID: https://orcid.org/0009-0003-2325-7538)
- Gang Wu (ORCID: https://orcid.org/0000-0003-0885-6172)
Institutions
- Northwestern University (US)
- Toyota Motor Corporation (Switzerland) (CH)
- Washington University in St. Louis (US)
- Materials and Energy Research Center (IR)
- Advanced Energy Materials (United States) (US)
- Toyota Research Institute
- International Institute for Nanotechnology
Publication Details
- Journal
- Journal of the American Chemical Society
- Published
- 2025-08-19
- DOI
- https://doi.org/10.1021/jacs.5c08326
- Citations
- 4
- Primary Topic
- Electrocatalysts for Energy Conversion
- Type
- article
- Field-Weighted Citation Impact
- 1.45
Funders
- Chicago Community Trust
- Northwestern University
- Washington University in St. Louis
- Toyota Research Institute
- Chicago Biomedical Consortium
- NIH Office of the Director
- Division of Materials Research
- Division of Electrical, Communications and Cyber Systems
- Army Research Office
- Argonne National Laboratory
- Air Force Research Laboratory