We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
Cu<sub>4</sub> Cluster Doped Monolayer MoS<sub>2</sub> for CO Oxidation.
- Authors
Chen, Z. W.; Yan, J. M.; Zheng, W. T.; Jiang, Q.
- 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.
- Subjects
COPPER oxidation; MOLECULAR clusters; DENSITY functional theory; GRAPHENE; COPPER catalysts; SERVICE life
- Publication
Scientific Reports, 2015, p11230
- ISSN
2045-2322
- Publication type
Article
- DOI
10.1038/srep11230