The electrochemical reduction of nitric oxide (NO) is among the most efficient techniques for converting this poisonous gas into valuable compounds. This paper investigates the potential of boron (B)-doped C3N nanosheets for the catalytic reduction of NO molecules using density functional theory calculations. To achieve this goal, two unique B-doped C3N monolayers are investigated, namely, those in which the B atom is substituted with either a carbon (labeled as BC) or a nitrogen atom (labeled as BN). The findings reveal that the NO molecule might be sufficiently activated over both BC and BN electrocatalysts, with the successive reduction process producing NH3 at low coverages and N2 at high coverages. According to the Gibbs free energy diagrams, the BC nanosheet displays outstanding catalytic performance for NO reduction at normal temperature with no limiting potential. The strong coupling of the ∗HNO and NO species may result in the spontaneous formation of N2 at ambient temperature. The findings of this work might be used to develop metal-free electrocatalysts for removing hazardous NO molecules from the environment.
