Catalytic Performance of Two-Dimensional Bismuth Tuned by Defect Engineering for Nitrogen Reduction Reaction

Abstract

An ideal electro-catalyst is required to possess high activity and high selectivity for N2 reduction reaction (NRR). Bismuth (Bi), a hydrogen-insensitive metal crystal, has recently received attention as a potential catalyst for NRR. We, here, evaluated NRR performance of Bi-based catalysts by performing density functional theory (DFT) calculations. Our results indicate that the NRR activity of pristine Bi(012) surface is slightly higher than that of the (001) surface. Bi catalysts achieve enhanced catalytic performance with defect engineering strategies, such as the introduction of vacancies and heteroatoms into the lattice. Remarkably, single boron atom doping on Bi surface could give rise to impressive catalytic performance, which can potentially act as a promising NRR catalyst. Our work deepens the understanding of catalytic behavior of Bi-based catalysts for NRR and provides a novel way to design efficient NRR catalysts.