Based on the density functional theory, the first-principle calculation of the performance of single atom catalysts, MoS2 doped with several different elements (Fe, Ni, Cu, Zn, Pd and Si), was carried out by the Dmol3 module. Firstly, the bonding strength between the doped elements and the support was analyzed. It was found that Fe, Ni and Si have good bonding stability with MoS2. In addition, the performance of several X-MoS2 catalysts for CO oxidation was analyzed, and the adsorption energy of CO and O2 were calculated and compared. The following order was followed:Pd