کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575612 | 1389409 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Comparative theoretical study of the structure and bonding of propyne on the Pt(1Â 1Â 1) and Pd(1Â 1Â 1) surfaces
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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: Comparative theoretical study of the structure and bonding of propyne on the Pt(1Â 1Â 1) and Pd(1Â 1Â 1) surfaces Comparative theoretical study of the structure and bonding of propyne on the Pt(1Â 1Â 1) and Pd(1Â 1Â 1) surfaces](/preview/png/9575612.png)
چکیده انگلیسی
The interaction of propyne with the Pt(1 1 1) and Pd(1 1 1) surfaces has been studied by means of the generalised gradient approach of density functional theory using periodic slab models. For both surfaces, the most stable adsorption mode of propyne is di-Ï/Ï mode where the hydrocarbon is Ï-bonded to two metal atoms with some additional Ï bonding to a third adjacent surface atom. The adsorption geometry is a highly distorted propyne with the C1 and C2 in a nearly sp2 hybridisation. Two equivalent surface structures have been found on Pt and Pd. These correspond to the adsorption on the fcc or hcp hollow sites. The adsorption energies on Pt(1 1 1) and Pd(1 1 1) are predicted to be â¼â197 and â161 kJ molâ1, respectively. The electronic factors that control the chemisorption have been analysed by means of the projected density of states.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 309, Issue 1, 21 February 2005, Pages 33-39
Journal: Chemical Physics - Volume 309, Issue 1, 21 February 2005, Pages 33-39
نویسندگان
Ana Valcárcel, Anna Clotet, Josep M. Ricart, Francesc Illas,