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-2H(B₅H₂), 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 W₁/borophane-2H(B₅H₂) displays the most favorable NRR activity and product selectivity.