Validating ΔΔG Selectivity Descriptor for Electrosynthesis of H₂O₂ from Oxygen Reduction Reaction.

Area of Science:

• Catalysis
• Electrochemistry
• Materials Science

Background:

• Developing efficient catalysts for the two-electron oxygen reduction reaction (2e-ORR) is vital for hydrogen peroxide synthesis.
• Understanding selectivity trends is a key challenge in catalyst development.

Purpose of the Study:

• To validate a new thermodynamic descriptor, ΔΔG, for predicting 2e-ORR selectivity.
• To identify novel, highly selective 2e-ORR catalysts using the ΔΔG descriptor.

Main Methods:

• Utilized an extensive library of 155 binary alloys.
• Applied the thermodynamic descriptor ΔΔG to analyze selectivity trends.
• Correlated ΔΔG predictions with reported 2e-ORR activity data.

Main Results:

• Validated that ΔΔG reliably depicts selectivity trends in binary alloys.
• Identified nine binary alloys as selective 2e-ORR catalysts.
• Demonstrated the efficacy of ΔΔG as a descriptor for 2e-ORR selectivity.

Conclusions:

• ΔΔG is an effective descriptor for 2e-ORR selectivity in binary alloys.
• Concurrent consideration of selectivity and activity is crucial for high-performance catalyst discovery.
• This approach facilitates the identification of optimal catalyst materials for efficient hydrogen peroxide production.