DFT Study of NO Adsorption onto the Surface of M-Decorated Graphene Oxide (M = Mg, Cu or Ag).

In order to reduce the harm of nitrous oxide (NO) on the environment, it is very important to find an effective way to capture and decompose this nitrous oxide. Based on the density functional theory (DFT), the adsorption mechanism of NO on the surfaces of M-decorated (M = Mg, Cu or Ag) graphene oxide (GO) was studied in this paper. The results show that the effects of NO adsorbed onto the surfaces of Mg-GO by O-end and Cu-GO by N-end are favorable among all of the adsorption types studied, whose adsorption energies are -1.