Single p-block atom doped boron nitride monolayer: versatile catalysts for nitrate reduction beyond transition metals

Abstract Electrochemical reduction of nitrate ({NO}₃⁻) to ammonia is a sustainable strategy to convert the pollutant nitrate into high-valued chemicals. Currently, the nitrate reduction reaction (NO₃RR) is mainly based on transition metal catalysts. Here, by using density functional theory calculations, we studied six p-block atoms doped in 2D boron nitride (BN) monolayers for the NO₃RR. Our results reveal that the doped BN monolayers are thermodynamically stable, and that {NO}₃⁻ can be strongly absorbed and activated on the In@BN, Si@BN, Ge@BN and Sn@BN monolayers. BN is a promising substrate support for catalysts due to high stability and thermal resistance. Among the six doped BN monolayers, In@BN and Sn@BN exhibit exceptional NO₃RR performance with a limiting potential of only −0.30 V. Additionally, the hydrogen evolution reaction can be completely suppressed due to the weak adsorption of protons on the catalyst surfaces. Our work provides a new avenue on designing p-block atom-based catalyst’s for efficient NO₃RR.