کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5423595 | 1507954 | 2010 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Coverage effects on the adsorption of sulfur on Co(0Â 0Â 0Â 1): A DFT study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The adsorption of sulfur on Co(0Â 0Â 0Â 1) was studied using density functional theory calculations at coverage from 0.11Â ML to 1.0Â ML. Calculated results indicate that atomic S favors in hollow sites with bond S-Co dominated at lower coverage and at higher coverage the strong adsorbate S-S interaction leads to the formation of S2 species. It was shown that the adsorption energy generally increases (gets weaker) with the coverage in a near linear fashion for the most stable configurations. In addition, modification of the surface electronic properties has been discussed and some discrepancy are found between our calculations and the findings of O adsorption on Au(1Â 1Â 1) and Pt(1Â 1Â 1) surfaces.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 604, Issues 9â10, 15 May 2010, Pages 817-823
Journal: Surface Science - Volume 604, Issues 9â10, 15 May 2010, Pages 817-823
نویسندگان
S.H. Ma, Z.Y. Jiao, Z.X. Yang,