کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5359587 | 1503668 | 2014 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Prediction of hydrogen storage on Y-decorated graphene: A density functional theory study
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Yttrium decorated graphene has been investigated as a potential carrier for high density hydrogen storage. The adsorption energy and optimized geometry for yttrium on pristine and boron doped graphene have been studied by DFT calculations. The clustering and stability of isolated yttrium atoms on graphene has also been considered. For yttrium decorated boron doped graphene, each yttrium can attach six hydrogen molecules with average adsorption energy of â0.568Â eV per hydrogen molecule and the hydrogen storage capacity of this material is 5.78Â wt.%, indicating yttrium decorated boron doped graphene as a promising hydrogen storage candidate.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 296, 30 March 2014, Pages 204-208
Journal: Applied Surface Science - Volume 296, 30 March 2014, Pages 204-208
نویسندگان
Wenbo Liu, Yang Liu, Rongguo Wang,