کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5145215 | 1497339 | 2017 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Beryllium-doped single-walled carbon nanotubes with Stone-Wales defects: A promising material to store hydrogen at room temperature
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Beryllium-doped single-walled carbon nanotubes with Stone-Wales defects: A promising material to store hydrogen at room temperature Beryllium-doped single-walled carbon nanotubes with Stone-Wales defects: A promising material to store hydrogen at room temperature](/preview/png/5145215.png)
چکیده انگلیسی
Hydrogen storage in single-walled carbon nanotubes containing the Stone-Wales defects and doped with metal atoms (titanium and beryllium) has been studied using molecular dynamics simulations and density functional theory calculations. Although, Be is known to be toxic at high temperatures, Be-doped SWCNT shows a promising potential to exceed the DOE target at moderate temperatures and pressures. One of the major advantages of doping Be is its lower atomic weight, which increases the gravimetric storage capacity compared to SWCNTs doped with heavy-wight Ti atoms. In addition, the binding energy of Be is higher than that of Ti, which enhances the capture of hydrogen molecules. The gravimetric and volumetric storage capacities depend not only on the dopant atom but also on the location of doping. SWCNTs in which Be is doped on the octagonal ring of the Stone-Wales defects exhibits higher storage capacity than Be doped on defect-free SWCNTs. At room temperature (298Â K), the storage capacity of Be-doped SWCNT containing the Stone-Wales defect exceeds the DOE target of 5.5Â wt% (gravimetric) and 40Â g H2/L (volumetric) at a pressure of 267Â atm, which is significantly lower than that used in high pressure vessels.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 42, Issue 38, 21 September 2017, Pages 24237-24246
Journal: International Journal of Hydrogen Energy - Volume 42, Issue 38, 21 September 2017, Pages 24237-24246
نویسندگان
Sarbani Ghosh, Venkat Padmanabhan,