کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5426839 | 1395908 | 2006 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Microscopic model of CO oxidation on Pt(1 1 1)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Microscopic model of CO oxidation on Pt(1 1 1) Microscopic model of CO oxidation on Pt(1 1 1)](/preview/png/5426839.png)
چکیده انگلیسی
A new microscopic model, based on DFT/LDA modeling, is suggested for the Langmuir-Hinshelwood reaction of catalytic CO oxidation in coadsorbed O-CO layers on Pt(1Â 1Â 1). It has been found that only the oxygen atoms occupying threefold hollow sites of hcp type are chemically active. The potential barrier for the oxidation reaction significantly decreases due to changes in the adlayer oxygen states in the proximity to CO. The oxygen electronic density distribution is affected by approaching CO molecule which alters the oxygen position. Height of the barrier is estimated as 1.15Â eV, which may be attributed to the upper limit of activation energy for the net reaction process.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 600, Issue 12, 15 June 2006, Pages 2600-2607
Journal: Surface Science - Volume 600, Issue 12, 15 June 2006, Pages 2600-2607
نویسندگان
I.N. Yakovkin, N.V. Petrova,