CO catalytic oxidation on iron-embedded monolayer MoS2.pdf

CD a b c d a A R R A A K F C F 1 g e t a t m b t R s c [ l l b a e M d w p h 0Applied Surface Science 328 (2015) 71–77 Contents lists available at ScienceDirect Applied Surface Science jou rn al h om ep age: www.elsev ier .com/ locate /apsusc O catalytic oxidation on iron-embedded monolayer MoS2 ongwei Maa,?, Yanan Tangb, Gui Yanga, Jun Zenga, Chaozheng Hec, Zhansheng Lud School of Physics, Anyang Normal University, Anyang, Henan 455000, China Department of Physics and Electronic Science, Zhengzhou Normal University, Zhengzhou, Henan 450044, China Physics and Electronic Engineering College, Nanyang Normal University, Nanyang 473061, China College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007, China r t i c l e i n f o rticle history: eceived 15 October 2014 eceived in revised form 3 December 2014 ccepted 3 December 2014 a b s t r a c t 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 mono- layer MoS2 with a high diffusion barrier. The CO oxidation reaction proceeds via a two-step mechanismvailable online 10 December 2014 eywords: irst-principles calculations O oxidation with the highest energy barrier of 0.51 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.e-embedded monolayer MoS2 . Introduction As one of the most promising two-dimensional (2D) materials, raphene, one-atom-thick layers of sp2-bonded carbon, has show