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

Abstract

AbstractUnderstanding selectivity trends is a crucial hurdle in the developing innovative catalysts for generating hydrogen peroxide through the two‐electron oxygen reduction reaction (2e‐ORR). The identification of selectivity patterns has been made more accessible through the introduction of a newly developed selectivity descriptor derived from thermodynamics, denoted as ΔΔG introduced in Chem Catal. 2023, 3(3), 100568. To validate the suitability of this parameter as a descriptor for 2e‐ORR selectivity, we utilize an extensive library of 155 binary alloys. We validate that ΔΔG reliably depicts the selectivity trends in binary alloys reported for their high activity in the 2e‐ORR. This analysis also enables the identification of nine selective 2e‐ORR catalysts underscoring the efficacy of ΔΔG as 2e‐ORR selectivity descriptor. This work highlights the significance of concurrently considering both selectivity and activity trends. This holistic approach is crucial for obtaining a comprehensive understanding in the identification of high‐performance catalyst materials for optimal efficiency in various applications.