کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5422352 | 1507915 | 2013 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Atomic and molecular adsorption on Ru(0001)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
The adsorption properties of a variety of atoms (H, O, N, S, and C), molecules (N2, HCN, CO, NO, and NH3) and molecular fragments (CN, NH2, NH, CH3, CH2, CH, HNO, NOH, and OH) are calculated on the (0001) facet of ruthenium using periodic, self-consistent, density functional theory calculations (DFT-GGA) at 1/4 ML coverage. For each species, we determine the optimal binding geometry and corresponding binding energy. The vibrational frequencies of these adsorbed species are calculated and are found to be in good agreement with experimental values that have been reported in the literature. From the binding energies, we calculate potential energy surfaces for the decomposition of NO, CO, N2, NH3, and CH4 on Ru(0001), showing that the decomposition of all of these molecules is thermochemically preferred to their desorption.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 614, August 2013, Pages 64-74
Journal: Surface Science - Volume 614, August 2013, Pages 64-74
نویسندگان
Jeffrey A. Herron, Scott Tonelli, Manos Mavrikakis,