Journal
APPLIED SURFACE SCIENCE
Volume 328, Issue -, Pages 71-77Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2014.12.024
Keywords
First-principles calculations; CO oxidation; Fe-embedded monolayer MoS2
Categories
Funding
- National Natural Science Foundation of China [11347186, 11147006, 11174070, U1404216]
- Science Fund of Educational Department of Henan Province of China [14A140015]
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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 0.51 eV, which is started by the LangmuirHinshelwood reaction and ended by the EleyRideal 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. (C) 2014 Elsevier B.V. All rights reserved.
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