کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5424993 1395844 2008 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
CO and O coadsorption on Pt3Sn studied by DFT: Changes in the adsorptive properties of the surface with alloying and coverage
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
CO and O coadsorption on Pt3Sn studied by DFT: Changes in the adsorptive properties of the surface with alloying and coverage
چکیده انگلیسی

Adsorption of CO and coadsorption of O and CO on Pt3Sn(1 1 1) was studied using periodic DFT calculations. Calculations were performed on Pt(1 1 1) by using the same set of parameters and their results were used as reference basis. The calculations showed that the most stable configuration with the minimum energy for coadsorption of CO and O is CO adsorbed atop Pt and O adsorbed on fcc Pt2Sn hollow site and that the decrease in the adsorption strength of the system at a total surface coverage of 0.5 ML is by 0.063 eV as a result of coadsorption, with respect to the adsorption of one species individually. Results show that the interaction between the adsorbed CO and O is short range on PtSn alloy, contrary to that on pure Pt, and this is mainly related to stronger Sn-O bonds compared to Pt-O bonds which eventually reduce the surface strain at the coadsorption structure. There is a pronounced effect of total surface concentration on the adsorption energy of coadsorbed species; the adsorption strength is not directly proportional to the surface coverage but is also related to the distribution of the coadsorbed species on the surface.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 602, Issue 9, 1 May 2008, Pages 1636-1642
نویسندگان
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