Tailored Transition-Metal-Anchored Indium Nitride Single-Atom Catalysts for Enhanced Electrochemical Nitrogen Reduction

The electrochemical nitrogen reduction reaction (eNRR) offers a sustainable pathway for ammonia synthesis. Single-atom catalysts (SACs) have emerged as promising candidates for N2-to-NH3 conversion due to their exceptional catalytic activity and high atomic utilization efficiency. In this study, we employ density functional theory (DFT) calculations to investigate the eNRR performance of SACs, where transition metals (TMs) are supported on indium nitride monolayer (TM@InN). The high electronic tunability of InN facilitates strong N2 adsorption, thereby enhancing NRR activity. A four-step screening approach is proposed to evaluate various non-noble transition metal (TM) atoms. The results reveal that TM@InN exhibits improved catalytic performance, with V@InN, Mn@InN, Fe@InN, and Co@InN demonstrating low limiting potentials (<−0.98 V). Furthermore, the preferential adsorption of N2 over hydrogen suppresses the competing hydrogen evolution reaction (HER), ensuring a high NRR selectivity. The electronic structure was investigated by partial density of states (PDOS) for better NRR activity of the catalyst. These findings establish TM@InN as a promising electrocatalyst for sustainable ammonia production.