DFT Study of N2O Adsorption onto the Surface of M-Decorated Graphene Oxide (M = Mg, Cu or Ag).

ABSTRACT: In order to reduce the harm of nitrous oxide (N2O) 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 N2O 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 N2O 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 -1.40 eV and -1.47 eV, respectively. Both adsorption manners belong to chemisorption. For Ag-GO, however, both the adsorption strength and electron transfer with the N2O molecule are relatively weak, indicating it may not be promising for N2O removal. Moreover, when Gibb

SUBMITTER: Liu Z 

PROVIDER: S-EPMC6720633 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature