کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376371 | 1389357 | 2007 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Quantum dynamics study of the Langmuir-Hinshelwood HÂ +Â H recombination mechanism and H2 formation on a graphene model surface
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We examine in this paper the associative desorption of two hydrogen atoms on a slab model that mimics a C(0 0 0 1) surface. Initially the two separated H atoms are physisorbed onto the graphene surface, then diffuse and recombine and H2 gets desorbed into the gas phase. We use density functional theory (DFT) on a supercell model and apply periodic boundaries to build a potential energy surface (PES). The reaction is barrier less and exhibits a small H2 vdW well on the global potential energy surface. We employ a two-dimensional quantum dynamics method exploiting the hyperspherical coordinates and report reaction probabilities for this mechanism. The calculations are performed for collision energies ranging from 1 to 15 meV relevant to the interstellar medium (ISM). The entrance channel dominates the reaction and the vibrational excitation of the desorbed H2 is important and peaked at vâ²Â = 8.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 338, Issue 1, 10 September 2007, Pages 1-10
Journal: Chemical Physics - Volume 338, Issue 1, 10 September 2007, Pages 1-10
نویسندگان
Boutheı¨na Kerkeni, David C. Clary,