CuS concave polyhedral superstructures enabled efficient N2 electroreduction to NH3 at ambient conditions

Electrochemical N2 reduction has emerged as an eco-friendly and sustainable alternative for industrial NH3 synthesis with the aid of efficient electrocatalysts under ambient conditions. Herein, we report that CuS concave polyhedral superstructures (CuS-CPSs) with high symmetry operate as capable electrocatalysts for artificial NH3 production with excellent selectivity. In 0.1 M HCl, CuS-CPSs achieve an appealing NH3 yield of 18.18 μg h−1 mg−1cat. and a faradaic efficiency of 5.63% at −0.15 V vs. reversible hydrogen electrode. Moreover, it also shows high electrochemical and structural stability. The catalytic mechanism of N2 reduction on CuS (103) is further discussed using density functional theory calculations.