Si-doped C3N monolayers as efficient single-atom catalysts for the reduction of N2O: a computational study

Density functional theory calculations are performed to probe reaction pathways of N2O reduction by CO molecule catalysed over Si-doped C3N (Si-C3N) nanosheets. According to our results, a single Si atom can be stabilised above the C- or N-vacancy site of C3N due to the formation of strong Si-N or Si-C covalent bonds. The reduction of N2O over Si-C3N is characterised as a two-step process. First, N2O is dissociated to N2 and an activated oxygen atom (Oads) without an energy barrier. Then, the Oads moiety is removed by CO molecule by overcoming negligible activation energy.