Charting the Electronic Structure for Discovering Low-cost Intermetallic Catalysts

Discovering affordable, high-performance, and stable catalysts for the hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR) is essential for the commercialization of clean hydrogen technology. In this study, we utilized a high-throughput screening approach combined with electronic structure descriptors to identify new intermetallic catalysts that minimize noble metal contents while maintaining high performance and stability. We screened 2,358 binary and ternary intermetallic compounds constructed from 31 common transition metal elements. From the 462 bulk compositions that are synthetically accessible, we enumerated all possible low-Miller-index surfaces (12,057 surfaces in total) with density functional theory calculations. Seven electronic-structure-based descriptors are then applied to pinpoint aqueously stable surfaces offering performance comparable to the renowned Pt (111) and Ir (111) surfaces. This process led to the identification of several previously known noble-metal-containing catalysts, as well as a selection of new intermetallic catalysts.