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Accelerating Combinatorial Electrocatalyst Discovery with Bayesian Optimization: a Case Study in the Quaternary
Felix Thelen1, Rico Zehl1, Ridha Zerdoumi1,2
1Chair for Materials Discovery and Interfaces, Institute for Materials, Faculty of Mechanical Engineering, Ruhr University Bochum, Universitätsstraße 150, 44801, Bochum, Germany.
High-performance electrocatalysts are key for sustainable energy. This study used Bayesian optimization to efficiently explore complex metal alloys, quickly finding the best composition for the oxygen evolution reaction.
Area of Science:
- Materials Science
- Catalysis
- Sustainable Energy
Background:
- High-performance electrocatalysts are essential for sustainable energy technologies.
- Complex solid solutions offer promising catalytic properties but are difficult to explore due to vast compositional possibilities.
Purpose of the Study:
- To efficiently explore the quaternary composition space Ni-Pd-Pt-Ru for oxygen evolution reaction (OER) electrocatalysts.
- To combine human-decision driven combinatorial sputtering with Bayesian optimization for materials discovery.
Main Methods:
- Fabrication of thin-film materials libraries using combinatorial sputtering.
- High-throughput characterization of catalytic activity.
- Application of Bayesian optimization for guided exploration of the composition space.
Main Results:
- Identified pure Ruthenium (Ru) as the global activity optimum for OER.
- Achieved this discovery by exploring less than 20% of the total composition space.
- Validated activity trends with six additional material libraries.
Conclusions:
- Demonstrated an efficient method for exploring complex material compositions using combinatorial synthesis and Bayesian optimization.
- Formulated guidelines for optimizing composition space exploration in materials discovery.
- Advanced the development of high-performance electrocatalysts for sustainable energy applications.
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