摘要：mxene is a variety of new two-dimensional(2d)materials with early transition metal carbides,nitrides,and *** chemical studies have been carried out on the geometries,electronic structures,stability and catalytic properties of a non-noble metal single-atom catalyst(SAC)with single Co atom anchored on mxene materials of Mo_(2)CS_(2).The Co adatom anchored on top of the Mo atom of this mxene is found to be rather stable,and this SAC is appropriate for CO *** charge transfers from the surface to the adsorbed CO and O2 play a significant role in the activation of these molecules on Co_(1)/Mo_(2)CS_(2).With this catalyst,the Eley-Rideal(ER),Langmuir-Hinshelwood(LH),and Termolecular Eley-Rideal(TER)mechanisms are explored for CO *** find that,while all the three mechanisms are feasible at low temperature,Co_(1)/Mo_(2)CS_(2) possesses higher catalytic activity for CO oxidation through the TER mechanism that features an intriguing OC(OO)CO intermediate(IM)adsorbed on Co single *** calculated activation energy barriers of the rate-limiting step are 0.67 eV(TER),0.78 eV(LH)and 0.88 eV(ER),*** present study illustrates that it is promising to develop and design low-cost,non-noble metal SACs using mxene types of 2d materials.