کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5346817 | 1388011 | 2018 | 15 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT study on Al-doped defective graphene towards adsorption of elemental mercury
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
In this paper, we use the density functional theory to study the adsorption of mercury on the surface of intact, defective and doped graphene respectively. The results show that the adsorption energies of the elemental mercury on the intact and defective graphene surface are â0.220Â ev and â0.342Â ev, which belongs to physisorption process; while the energy on the surface of Al-doped graphene is â0.57Â ev, which is a chemisorption process. Besides, the adsorption energy of Hg atom on the doped graphene surface grows as the number of Al atom grows. However, when increasing the number of Al-doped on the defective position, the adsorption of Hg will be affected. The best number of Al-doped on the single defective site is one.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 427, Part A, 1 January 2018, Pages 547-553
Journal: Applied Surface Science - Volume 427, Part A, 1 January 2018, Pages 547-553
نویسندگان
Liu Zhong, Zhang Yili, Wang Buyun, Cheng Hao, Cheng Xiren, Huang Zhengcan,