Cu(4) Cluster Doped Monolayer MoS(2) for CO Oxidation

The catalytic oxidation of CO molecule on a thermodynamically stable Cu(4) cluster doped MoS(2) monolayer is investigated by density functional theory (DFT) where the reaction proceeds in a new formation order of COOOCO* (O(2)* + 2CO* → COOOCO*), OCO* (COOOCO* → CO(2) + OCO*), and CO(2) (OCO* → CO(2)) desorption with the corresponding reaction barrier values of 0.220 eV, 0.370 eV and 0.119 eV, respectively. Therein, the rate-determining step is the second one. This low barrier indicates high activity of this system where CO oxidation could be realized at room temperature (even lower). As a result, the Cu(4) doped MoS(2) could be a candidate for CO oxidation with lower cost and higher activity without poisoning and corrosion problems.