First principle investigation of W/P₃C sheet as an efficient single atom electrocatalyst for N₂ and NO electrochemical reaction with suppressed hydrogen evolution

Electrocatalytic N₂ reduction reaction (eNRR) and NO electroreduction reaction (NOER) are considered as the effective methods to synthesize NH₃ under ambient conditions. Based on density functional theory, a series of transition metal atoms supported P₃C sheet is systematically investigated to screen out the most promising catalyst for eNRR and NOER. The results indicate that the W/P₃C could be an efficient single atom catalyst for eNRR and NOER with the limit potentials of −0.70 and −0.59 V respectively. Remarkably, W/P₃C is more conducive to eNRR and NOER than hydrogen evolution reaction. It can be concluded that the local geometric and electronic structure are altered due to the interaction between metal and support, which could promote eNRR and NOER. We hope this work could provide promising method to design the effective electrocatalyst.