کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5426729 1395900 2006 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
NO adsorption and diffusion on unreconstructed Pt{1 0 0} surface. A density functional theory investigation
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
NO adsorption and diffusion on unreconstructed Pt{1 0 0} surface. A density functional theory investigation
چکیده انگلیسی

Ab initio density functional theory was used to investigate the adsorption and diffusion of a single NO molecule on the unreconstructed Pt{1 0 0}-(1 × 1) surface. To our knowledge this is the first theoretical study of the NO diffusion activation energy on the Pt{1 0 0} surface. The most stable adsorption position for NO corresponds to the bridge site with the axis of the molecule perpendicular to the surface. The bond of the NO molecule to the surface is through the N-atom. We found that there is a low adsorption energy when the NO molecule is bonded through the O-atom and the axis is perpendicular to the surface, for the three high symmetry sites investigated. NO diffusion between bridge-hollow sites, bridge-atop sites, and hollow-atop sites was also investigated. The barrier for NO diffusion is 0.41 eV, which corresponds to the energy difference between the bridge and hollow sites. This value is around 15% of the highest adsorption energy found on this surface. NO stretch frequencies are also calculated for the three high symmetry sites investigated.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 600, Issue 13, 1 July 2006, Pages 2663-2669
نویسندگان
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