In Silico High-Throughput Screening of Ag-Based Electrocatalysts for Anion-Exchange Membrane Fuel Cells

The alkaline environment in anion-exchange membrane fuel cells allows the use of Pt-free electrocatalysts, thus reducing the system cost. We performed a theoretical high-throughput study of various low-cost Ag-based oxygen reduction reaction anode electrocatalysts and assessed their catalytic performance using density functional theory. From the Materials Project database, a total of 106 binary Ag alloys were investigated by estimating their heat of formation, dissolution potential, and overpotential on low-index surfaces. We confirmed that EuAg₅, BaAg₅, and SrAg₅ have higher catalytic activities and durabilities than pure Ag. By following the chemical trend of the results, we further proposed LaAg₅ and PrAg₅, which were not included in the database, as promising candidates. All candidates are in the space group P6/mmm and contain alkaline earth metal or lanthanide elements.