Hydrogenation‐Driven Metal Dispersion and Catalytic Enhancement of Borophane‐Supported Single‐Atom Catalysts for Electrochemical Nitrogen Reduction

Abstract The present study delves into electrochemical nitrogen reduction reaction (NRR) for ammonia synthesis using borophane‐supported single‐atom catalysts (SACs) through density functional theory (DFT) calculations. In comparison to previously reported borophene, which serves as a potential substrate for SACs in NRR, hydrogenated borophane, especially borophane‐2 H (B 5 H 2 ), not only prevents metal aggregation, resulting in stable atomically dispersed metal centers, but also enhances catalytic activity by modulating the metal's charge state. Among all candidates, atomic tungsten anchored on W 1 /borophane‐2 H (B 5 H 2 ) displays the most favorable NRR activity and product selectivity.