▎ 摘　　要

Electrochemical reduction of NO is an efficient method for removal of harmful NO molecules from atmosphere and their converting into useful components. Herein, we study for the first time the catalytic cycles of NO reduction over a Si atom coordinated N-4 centers in graphene (Si-N(4)Gr) by application of density functional theory (DFT) calculations. Based on our findings, NO can be highly activated over Si-N(4)Gr electrocatalyst and the subsequent reduction of this molecule can produce N-2 molecule at high coverages or NH3 at low coverages. The Si-N(4)Gr electrocatalyst exhibits outstanding catalytic activity for reduction of NO molecule with a limiting potential of 0.56 eV under ambient conditions. The results of the present research give new insights for designing efficient catalysts to be used in electrochemical reduction of NO molecules.