▎ 摘　　要

The adsorption of NH3, NO2, NO and SO2 molecules on graphene- silicene (GS) hybrid is studied by density functional theory (DFT). We have found that a strong chemisorption adsorption of NH3, NO2 and NO on GS hybrid with adsorption energies more than 1 eV, due to the strong interaction, NH3, NO2, and NO on GS hybrid could catalyse or activate, suggesting the possibility of GS hybrid as a metal-free catalyst, except the adsorption of NH3 and NO2 on GS hybrid at site A. Additionally, we have found a weak physisorption of adsorbed SO2 on GS hybrid with an adsorption energy less than 1 eV (0.377 and 0.685 eV), demonstrating that GS hybrid could be a fine NH3, NO2 and SO2 sensor at site A. Furthermore, an energy gap (Eg) of GS hybrid is opened depending on gas adsorption. It is shown that GS hybrid with NH3 and SO2 gas molecules adsorption at site B have the ability to donating an electron. The results indicate that the smaller value of the energy of lowest unoccupied molecular orbital (E-LUMO) are adsorption SO2 on GS hybrid, these values show that a propensity of the molecule to accepter electrons.