کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5147120 | 1497381 | 2016 | 13 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Catalytic decomposition of hydrazine borane over pristine and Al-embedded boron nitride nanotubes: A DFT study
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
In this study, for the first time, we studied the adsorption and subsequent dissociative reaction of hydrazine borane (N2H4BH3, HB) over the pristine and Al-doped boron nitride nanotubes (BNNTs) by means of density functional theory calculations. The nature of the interaction between the HB and tube surface is investigated by electron density difference and charge-transfer analyses. Our results reveal that the HB molecule can be strongly adsorbed on the exterior surface of the pristine and Al-doped BNNTs with noticeable adsorption energies and charge transfers. Also, the Al-doping tends to increase the calculated adsorption energies. Several possible pathways for HB decomposition over these surfaces are proposed. The most probable reaction channel that generates a H2 molecule is endothermic over both surfaces and needs relatively large activation energy.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 41, Issue 44, 26 November 2016, Pages 20172-20184
Journal: International Journal of Hydrogen Energy - Volume 41, Issue 44, 26 November 2016, Pages 20172-20184
نویسندگان
Mehdi D. Esrafili, Fariba Mohammadian-Sabet, Parisa Nematollahi,