کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5348872 1503636 2015 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First principle calculations of nitric oxide on metallic Pt (1 1 1) and Pt (1 0 0), and bimetallic Au/Pt (1 1 1) and Au/Pt (1 0 0) surfaces
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
First principle calculations of nitric oxide on metallic Pt (1 1 1) and Pt (1 0 0), and bimetallic Au/Pt (1 1 1) and Au/Pt (1 0 0) surfaces
چکیده انگلیسی
The chemisorption of NO on pure Pt (1 1 1) and Pt (1 0 0), bimetallic Au/Pt (1 1 1) and Au/Pt (1 0 0) surfaces has been investigated using the pseudo-potential plane-wave method within the generalized-gradient approximation density functional theory (GGA + DFT). The results show that different surfaces have various effects on the adsorption of NO. NO tends to be adsorbed on site coordinated with more Pt atoms, and the substitution number of the top-layer Pt by Au atoms affect the d-band center and adsorption energy. The local density of states of various surfaces are calculated. With the increasing atomic number of surface Au, the d-band center moves away from the Fermi level, and the adsorption energies decrease. The further electronic states analysis reveals that the interaction between NO and metal surfaces is mainly via the hybridization of NO 5σ/2π* orbitals and metal d-bands. And when the top-layer concentrations of Au are equal, Au/Pt (1 0 0) exhibits better catalytic toward NO adsorption than Au/Pt (1 1 1). It indicates that different compositions and facets can produce varied catalytic effects.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 328, 15 February 2015, Pages 591-595
نویسندگان
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