Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5348804 | Applied Surface Science | 2015 | 29 Pages |
Abstract
Based on first-principles calculations, the CO catalytic oxidation on the Fe-embedded monolayer MoS2 (Fe-MoS2) was investigated. It is found that Fe atom can be strongly constrained at the S vacancy of monolayer MoS2 with a high diffusion barrier. The CO oxidation reaction proceeds via a two-step mechanism with the highest energy barrier of 0.51Â eV, which is started by the Langmuir-Hinshelwood reaction and ended by the Eley-Rideal reaction. The high catalytic activity of the Fe-MoS2 system may be attributed to the charge transfer and the orbital hybridization between the adsorbates and the Fe atom. This study proposes that embedding transition-metals is a promising way for making the basal plane of monolayer MoS2 catalytically active.
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Authors
Dongwei Ma, Yanan Tang, Gui Yang, Jun Zeng, Chaozheng He, Zhansheng Lu,