Scheme for Screening O<sub>2</sub> Reduction Electrocatalysts: From Pure Metals and Alloys to Single-Atom Catalysts
Chenxu Zhao, Wang Gao, Qing Jiang
Abstract
Screening catalysts with high performance for the O2 electroreduction reaction (ORR) is urgently needed for the renewable energy technology. A universal descriptor with easily accessible properties is essential for such catalyst design. Herein, we have generalized our descriptor ψ based on the valence and electronegativity of the active centers into ORR. We find that the descriptor ψ is universal in describing the adsorption energies of oxygenates and the reactivity toward ORR on a variety of materials including transition metals, alloys, alloy clusters, and single-atom catalysts (SACs). Our scheme uncovers the role of d-bandwidth in ORR and further demonstrates that the environmental effects of active centers are highly localized across various materials. These findings refine the understanding of the composition, structure, and strain effect on alloys and the N-doping effect on SACs, with which we propose new principles to screen advanced catalysts. Our descriptor provides a deep understanding of ORR on multiple materials and offers an easily accessible strategy for designing active catalysts.