Non-metal single atoms anchored on defective MoS₂: a novel electrocatalyst for NO reduction to NH₃

The electrocatalytic nitric oxide reduction reaction (eNORR) is a highly significant because it provides a sustainable and cost-effective way to combine the elimination of nitric oxide (NO) with synthesis of ammonia (NH₃). This study comprehensively investigates the performance of single non-metal atom catalysts (NM@MoS₂), which are composed of single non-metal atoms that are embedded in vacancy defects in MoS₂. Our results demonstrate that eight NM@MoS₂ catalysts (NM = B, C, N, O, P, Si, Se, and Te) exhibit remarkable thermodynamic stability. The Si, C, N, B and P@MoS₂ catalysts in particular effectively adsorb and activate NO molecules, displaying high catalytic activity during the subsequent protonation process. Their U_L values are 0, 0, −0.36, −0.62, and −0.70 V, respectively. Furthermore, a detailed selectivity analysis revealed that the N, P, C, and Si@MoS₂ catalysts exhibit high NH₃ selectivity. This theoretical study has effectively identified and evaluated NM@MoS₂ catalysts based on stability, selectivity and high catalytic activity with a focus on NO removal and NH₃ synthesis.