کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5351575 1503572 2017 32 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical insights into the energetics and electronic properties of MPt12 (M = Fe, Co, Ni, Cu, and Pd) nanoparticles supported by N-doped defective graphene
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical insights into the energetics and electronic properties of MPt12 (M = Fe, Co, Ni, Cu, and Pd) nanoparticles supported by N-doped defective graphene
چکیده انگلیسی
Enhancing the catalytic activity and decreasing the usage of Pt catalysts has been a major target in widening their applications for developing proton-exchange membrane fuel cells. In this work, the adsorption energetics, structural features, and electronic properties of several MPt12 (M = Fe, Co, Ni, Cu, and Pd) nanoparticles (NPs) deposited on N-doped defective graphene were systemically explored by means of comprehensive density functional theory (DFT) computations. The computations revealed that the defective N-doped graphene substrate can provide anchoring site for these Pt-based alloying NPs due to their strong hybridization with the sp2 dangling bonds at the defect sites of substrate. Especially, these deposited MPt12 NPs exhibit reduced magnetic moment and their average d-band centers are shifted away from the Fermi level, as compared with the freestanding NPs, leading to the reduction of the adsorption energies of the O species. Thus, the defective N-doped graphene substrate not only enhances the stability of the deposited MPt12 NPs, but also endows them higher catalytic performance for the oxygen reduction reaction.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 397, 1 March 2017, Pages 199-205
نویسندگان
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