عنوان مجله
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Superlattices and Microstructures
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چکیده
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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 gra-
phene (Pd-graphene) are investigated by means of density functional theory (DFT) cal-
culations. 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 redis-
tribution 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 ¼ 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.
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