کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5349068 | 1503640 | 2015 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Adsorption and dissociation of H2O on Al(1Â 1Â 1) surface by density functional theory calculation
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Using the first-principles calculations method based on the density functional theory, we systematically study the adsorption behavior of a single molecular H2O on a clean and a pre-adsorbed O atom Al(1Â 1Â 1) surface, and also its corresponding dissociation reactions. The equilibrium configuration on top, bridge, and hollow (fcc and hcp) site were determined by relaxation of the system relaxation. The adsorptions of H2O, OH and H on top sites are favorable on the Al(1Â 1Â 1) surface, while that of O on the hollow (fcc) site is preferred. The results show that the hydrogen atom dissociating from H2O needs a 248.32Â kJ/mol of energy on clean Al(1Â 1Â 1) surface, while the dissociating energy decreases to 128.53Â kJ/mol with the aid of the O absorption. On the other hand, these phenomena indicate that the dehydrogenated reaction energy barrier of the pre-adsorbed O on metal surface is lower than that of on a clean one, because O can promote the dehydrogenation of H2O.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 324, 1 January 2015, Pages 584-589
Journal: Applied Surface Science - Volume 324, 1 January 2015, Pages 584-589
نویسندگان
F.Y. Guo, C.G. Long, J. Zhang, Z. Zhang, C.H. Liu, K. Yu,