کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5424659 1395832 2007 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
NO dissociation pathways on Rh(1 0 0), (1 1 0), and (1 1 1) surfaces: A comparative density functional theory study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
NO dissociation pathways on Rh(1 0 0), (1 1 0), and (1 1 1) surfaces: A comparative density functional theory study
چکیده انگلیسی
The chemisorption and dissociation pathways of NO on the Rh(1 0 0), (1 1 0), and (1 1 1) surfaces are studied by the plane-wave density functional theory (DFT) with CASTEP program. In addition, the electronic and geometrical effects that affect the NO dissociation reactions have been investigated in detail. The calculation results are presented as following: The effective activation energies of the best NO dissociation pathways on the Rh(1 0 0), the Rh(1 1 0), and the Rh(1 1 1) are 0.63, 0.66 and 1.77 eV, respectively. The activity of the Rh planes for NO dissociation is in the order of Rh(1 0 0) ≈ Rh(1 1 0) > Rh(1 1 1). The low dissociation barrier for Rh(1 0 0) and Rh(1 1 0) is associated with the existence of a lying-down NO structure which acts as a precursor for dissociation. By Mulliken population analysis and structure analysis, both electronic and geometrical effects are found to affect the NO dissociation reactions, but the geometrical effect exceed the electronic. The energy decomposition scheme has been used to provide further insight into the NO dissociation reactions. Based on the calculations, the interaction energy between N and O in the transition state (EintTS) on the Rh(1 1 1) is found much larger than that on the Rh(1 0 0) and the Rh(1 1 0). The major differences of EintTS should originate from the variation of the bonding competition effect.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 601, Issue 15, 1 August 2007, Pages 3186-3195
نویسندگان
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