文章基本信息

标题：Cu₄ Cluster Doped Monolayer MoS₂ for CO Oxidation
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作者：Z. W. Chen ; J. M. Yan ; W. T. Zheng 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2015
卷号：5
DOI：10.1038/srep11230
出版社：Springer Nature
摘要：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.