کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5351076 | 1503570 | 2017 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles investigation of hydrogen storage capacity of Y-decorated porous graphene
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: First-principles investigation of hydrogen storage capacity of Y-decorated porous graphene First-principles investigation of hydrogen storage capacity of Y-decorated porous graphene](/preview/png/5351076.png)
چکیده انگلیسی
Based on first-principles method, the electron structure of porous graphene (PG) and adsorption ability of H2 molecular on Y-decorated porous graphene are investigated using CASTEP code. It is found that the bridge of C-C bond which connects two C hexagons is favorable site for a Y atom adsorbed on the single side of PG, and six H2 molecules can be absorbed around a Y atom with average adsorption energy of â0.297Â eV/H2 computed by GGA-PBE functional. Though two Y atoms can be stably adsorbed on the same side of one unit cell of PG, there isn't sufficient space for H2 absorbing around each Y atom. To improve capability of hydrogen storage, the unit cell of PG with single side should only contain one Y atom. For the case of double side of porous graphene, two Y atoms are preferably located above the center of the different C hexagon. Fourteen H2 molecules can be absorbed on both sides of PG, and the gravimetric hydrogen storage capacity is 7.87Â wt.% with the average adsorption energy of â0.23Â eV/H2.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 399, 31 March 2017, Pages 463-468
Journal: Applied Surface Science - Volume 399, 31 March 2017, Pages 463-468
نویسندگان
Lihua Yuan, Yuhong Chen, Long Kang, Cairong Zhang, Daobin Wang, Chunni Wang, Meiling Zhang, Xiaojuan Wu,