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Descriptor for C2N-Supported Single-Cluster Catalysts in Bifunctional Oxygen Evolution and Reduction Reactions
Jing Pan1, Min Li1, Ivo A W Filot2
1School of Physics, Hunan Key Laboratory of Super Microstructure and Ultrafast Process, State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China.
Highly active cluster catalysts for oxygen evolution (OER) and oxygen reduction (ORR) reactions were developed. The C2N-supported Ag6 cluster shows exceptional bifunctional activity, outperforming single-atom catalysts.
Area of Science:
- Catalysis science
- Materials science
- Computational chemistry
Background:
- Developing efficient bifunctional catalysts for oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) is crucial for renewable energy technologies.
- Transition metal clusters offer potential as highly active catalytic materials.
Purpose of the Study:
- To explore activity trends of transition metal clusters supported on C2N for bifunctional OER and ORR.
- To identify design principles for efficient cluster catalysts.
Main Methods:
- First-principles calculations were employed to investigate catalytic activity.
- A genetic algorithm was used to explore a wide range of transition metal clusters.
- Mechanistic analysis was performed to understand activity-structure relationships.
Main Results:
- Supported transition metal clusters can exhibit superior bifunctional OER/ORR activity compared to single-atom catalysts.
- The C2N-supported Ag6 cluster demonstrated outstanding bifunctional performance with low overpotentials.
- A descriptor correlating cluster properties with OER/ORR activity was identified.
Conclusions:
- Rational design of highly efficient bifunctional cluster catalysts is achievable.
- The number of atoms in the active site and intermediate-cluster interactions significantly influence catalytic activity.
- This study provides valuable guidelines for designing next-generation catalysts for energy applications.
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