▎ 摘　　要

Graphene-supported transition-metal nanoparticles demonstrate extraordinary catalytic activity for CO oxidation. Herein, we have applied the density functional theory to investigate the stability and catalytic properties of a Pt-12 cluster adsorbed on a bi-vacancy defective graphene (Pt/graphene). It has been found that the very low energy barrier is only 0.131 eV for the Langmuir-Hinshelwood oxidation process for CO co-adsorbed on a catalyst with an O-2 molecule. The following Eley-Rideal oxidation process is carried out with an activation barrier of 0.352 eV. Furthermore, the bi-vacancy site of graphene plays a key role as an anchoring point for the Pt-12 cluster owing to the strong d-p orbital hybridization, improving the stability and catalytic activity toward CO oxidation. This unusually high catalytic activity opens a new avenue for fabricating carbon-based catalysts for CO oxidation.