کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7723067 | 1497527 | 2013 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
H2 adsorption in Ni and passivated Ni doped 4Â Ã
single walled carbon nanotube
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Adsorption binding energies have been calculated for Nickel-doped single-walled carbon nanotubes (CNTs). Density Functional Theory (DFT) with double numerical polarization (DNP) has been used for finding the total energies of the structures. It is found that the Nickel doped CNTs show fluctuation in the binding energies of hydrogen adsorption which is overcome by passivating the Nickel atom with two hydrogen atoms. The density of states (DOS) and Mullikan atomic charge analysis have been carried to confirm the charge transfer from Ni to the carbon atoms of the CNT. The smallest CNT (diameter â 4 Ã
) with the chirality of (5,0) has been taken for hydrogen adsorption studies. Geometry optimization shows that Ni atom prefers bridge site rather than the centre of the hexagon. The H2 binding energies obtained in the present study reveal that desorption would take place above room temperature in Ni doped (5,0) CNTs.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 38, Issue 18, 18 June 2013, Pages 7376-7381
Journal: International Journal of Hydrogen Energy - Volume 38, Issue 18, 18 June 2013, Pages 7376-7381
نویسندگان
S. Seenithurai, R. Kodi Pandyan, S. Vinodh Kumar, M. Mahendran,