title: Cu₄ Cluster Doped Monolayer MoS₂ for CO Oxidation.
abstract: The catalytic oxidation of CO molecule on a thermodynamically stable Cu4 cluster doped MoS2 monolayer is investigated by density functional theory (DFT) where the reaction proceeds in a new formation order of COOOCO* (O2* + 2CO* → COOOCO*), OCO* (COOOCO* → CO2 + OCO*), and CO2 (OCO* → CO2) 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 Cu4 doped MoS2 could be a candidate for CO oxidation with lower cost and higher activity without poisoning and corrosion problems.
authors.affiliation: Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China.
authors.forename: Z W
authors.initials: ZW
authors.lastname: Chen
authors.affiliation: Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China.
authors.forename: J M
authors.initials: JM
authors.lastname: Yan
authors.affiliation: Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China.
authors.forename: W T
authors.initials: WT
authors.lastname: Zheng
authors.affiliation: Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun 130022, China.
authors.forename: Q
authors.initials: Q
authors.lastname: Jiang