▎ 摘　　要

Despite numerous efforts performed on the elimination of toxic gases from the air, the oxidation of carbon monoxide (CO) with metal-embedded nanostructures still remains a challenge. The geometry, electronic structure and catalytic properties of Pd-doped graphene (Pd-graphene) are investigated by means of density functional theory (DFT) calculations. The large atomic radius of Pd dopant in graphene can induce the local surface curvature and modulate the electronic structure of the sheet through the charge redistribution effects. Also, Pd-graphene can facilitate the O-2 adsorption. Therefore, the catalytic activity of the Pd-graphene for CO oxidation reaction is enhanced. Moreover, the complete CO oxidation reactions on the Pd-graphene include a two-step process of the Langmuir-Hinshelwood (LH) reaction, in which the first step is almost barrier-less (E-act = 0.002 eV) and the second step exhibits an energy barrier of 0.2 eV. The results indicate that the surface activity of graphene-based materials can be drastically improved by introducing the Pd dopants, so Pd-graphene can be a clue for fabricating graphene-based catalysts with high activity toward the oxidation of CO molecule. (C) 2016 Elsevier Ltd. All rights reserved.