Machine Learning and High Throughput Synthesis Acceleration of the Discovery of Alkaline Electrolyte Oxygen Evolution Reaction Electrocatalysts
Authors: Farghaly Ahmed A. , Ferrandon Magali , Schwalbe-Koda Daniel , Damewood James , Karaguesian Jessica , Gómez-Bombarelli Rafael , Myers Deborah J. 
Published: November 2022

Accelerating the development and discovery of new catalysts is vital for advancing many electrochemical energy conversion technologies (EECT) required to achieve a sustainable future utilizing carbon-free fuel, a circular economy, and to meet the grand energy challenges of the 21st century. The oxygen evolution reaction (OER) is at the heart of many EECT such as water and carbon dioxide electrolyzers, fuel cells, and metal-oxygen batteries. The sluggish kinetics of oxygen electrocatalysis, resulting high overpotential necessary to attain practical current densities, and the high cost of the state-of-the-art OER platinum group metal (PGM) and precious metals catalysts (i.e., IrO2 and RuO2) limit the cost-effective implementation and development of several promising electrolysis technologies.1-3 The development of alternative PGM-free OER catalysts, with comparable or superior activity and durability to the PGM catalysts and derived from earth-abundant materials has thus been an active research area for decades.
The application of perovskite oxides as PGM-free electrocatalysts for the OER in alkaline environments has seen significant research interest in the last decade, with tri-metallic and tetra-metallic compounds showing activities comparable to PGM-based catalysts.4,5 The chemical space of these compounds is exceptionally large, yet the development of new perovskite oxides with high OER performance (activity and durability) has been limited and often discovered through trial and error, a time and cost inefficient route that restricted the discovery of more advanced materials. Recent advances in high-performance computing, machine learning (ML), and high throughput material synthesis and screening technologies have enabled high-throughput catalyst design and discovery.4-10

This presentation will describe how the machine learning and high throughput synthesis technologies worked synergistically to accelerate the discovery of alkaline oxygen evolution reaction electrocatalysts. The role of ML in accelerating the materials synthesis and the role of high throughput synthesis in optimizing the ML model predictions will be discussed.
Acknowledgments
This work was supported by the U.S. Department of Energy, Advanced Research Projects Agency-Energy (ARPA-E) under the DIFFERENTIATE program. This work was authored in part by Argonne National Laboratory, a U.S. Department of Energy (DOE) Office of Science laboratory operated for DOE by UChicago Argonne, LLC under contract no. DE-AC02-06CH11357.
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