▎ 摘　　要

The adsorptions of CO on graphene and Cooper (Cu-) doped graphene sysyem are investigated using density functional theory calculation. The optimal adsorption position of CO molecule on graphene surface is determined and the adsorption energies are calculated. CO adsorped on the intrinsic grapheme system is weak physisorption. However, Cu-doped graphene system has strong chemisorption on CO molecule by forming a Cu-CO bond. Meanwhile, the partial densities of state (PDOS) show the orbital hybridizations between CO and Cu-doped grapheme. The adsorbption of CO molecule on Cu doped graphene enhances the DOS intensity near Fermi level, which implies the increase of electrical conductivity in Cu doped graphene. Therefore, Cu doped graphene is expected to be a novel chemical sensor for CO gas.