کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1552728 1513209 2016 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Pd-embedded graphene: An efficient and highly active catalyst for oxidation of CO
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
Pd-embedded graphene: An efficient and highly active catalyst for oxidation of CO
چکیده انگلیسی
Despite numerous efforts performed on the elimination of toxic gases from the air, the oxidation of carbon monoxide (CO) with metal-embedded nanostructures still remains a challenge. The geometry, electronic structure and catalytic properties of Pd-doped graphene (Pd-graphene) are investigated by means of density functional theory (DFT) calculations. The large atomic radius of Pd dopant in graphene can induce the local surface curvature and modulate the electronic structure of the sheet through the charge redistribution effects. Also, Pd-graphene can facilitate the O2 adsorption. Therefore, the catalytic activity of the Pd-graphene for CO oxidation reaction is enhanced. Moreover, the complete CO oxidation reactions on the Pd-graphene include a two-step process of the Langmuir-Hinshelwood (LH) reaction, in which the first step is almost barrier-less (Eact = 0.002 eV) and the second step exhibits an energy barrier of 0.2 eV. The results indicate that the surface activity of graphene-based materials can be drastically improved by introducing the Pd dopants, so Pd-graphene can be a clue for fabricating graphene-based catalysts with high activity toward the oxidation of CO molecule.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Superlattices and Microstructures - Volume 92, April 2016, Pages 60-67
نویسندگان
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