Unveiling the genesis of the high catalytic activity in nickel phthalocyanine for electrochemical ammonia synthesis

DFT is applied to identify the active sites of NiPc for NRR and its catalytic origination. Accordingly, NiPc nanorods, synthesized by solvothermal method, exhibit NH₃ yield rate of 85 μg h⁻¹ mg_cat⁻¹ and FE of 25% at −0.3 V vs. RHE.