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

Abstract

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.