کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5348804 1503636 2015 29 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
CO catalytic oxidation on iron-embedded monolayer MoS2
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
CO catalytic oxidation on iron-embedded monolayer MoS2
چکیده انگلیسی
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 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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 328, 15 February 2015, Pages 71-77
نویسندگان
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