▎ 摘　　要

NO and NH3 are key gases involved in the selective catalytic reduction reaction. To gain insight of gas adsorption characteristics, Pt-decorated graphene with four different graphene-based supports for adsorbing NO and NH3 has been investigated by first-principles density functional theory (DFT) calculations. The adsorption structure, adsorption energy, charge distribution and electronic properties of NO and NH3 on Pt/xN-GN surface are thoroughly explored. Additionally, density of states and Fermi softness are calculated to analyze the support effects. It is found that NO is strongly adsorbed on Pt/xN-GN with considerable adsorption energy of 1.68-4.41 eV, while NH3 is relatively weaker adsorbed on the same catalysts with adsorption energy of 0.84-1.79 eV. In addition, Fermi softness and bond length of Pt atom and N atom of adsorbate were found to be effective descriptors of adsorption on the Pt/xN-GN surface. Our work reveals that Pt/xN-GN can adsorb NO and NH3 well, which may be a useful clue for following selective catalytic reduction reaction.