First-principles study of transition metal supported on graphyne as single atom electrocatalysts for nitric oxide reduction reaction

NH3 is an important precursor to various chemicals and carbon-free energy carriers, whereas NO is a significant environmental pollutant. The NO electrocatalytic reduction (NOER) is one of the primary methods in reducing pollution via converting NO into useful NH3. The auxiliary action of the catalyst plays a significant role in the speed of the NOER. Therefore, the development of new and inexpensive catalysts with high stability, activity, and selectivity is essential for NOER technologies. The potential of a 3d transition metal (TM) supported on graphyne (GY), as an electrocatalyst for the NOER, was systematically investigated using density functional theory calculations. The results demonstrated that Ni@GY exhibited a low limiting potential (-0.51 V), which indicates good catalytic activity. Therefore, we predict that Ni@GY is a promising and efficient single-atom catalyst for the NOER.