کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7718517 | 1497485 | 2014 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Hydrogen storage using Na-decorated graphyne and its boron nitride analog
ترجمه فارسی عنوان
ذخیره سازی هیدروژن با گرافین و تزریق نانو آن و آنالوگ بورید بور
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
چکیده انگلیسی
Na-decorated single- and double-sided graphyne and their BN analogs have been proposed to be promising hydrogen storage candidates. The structural stability of metal/graphyne and metal/BN and the metal adsorption sites on the layers were studied in virtue of density-functional theory calculations. Hydrogen storage behaviors on the complexes were investigated. The calculated results demonstrated that each Na atom could attach at most three hydrogen molecules without any dissociation of molecule structures. For Na-decorated double-sided graphyne and BN analog, the hydrogen storage capacities could reach to 5.98 and 5.84Â wt%, with the average adsorption energies of â0.25 and â0.17Â eV/H2, respectively. The hydrogen binding mechanisms are unrevealed by analyzing the charge transfer and density of states of the systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 39, Issue 24, 13 August 2014, Pages 12757-12764
Journal: International Journal of Hydrogen Energy - Volume 39, Issue 24, 13 August 2014, Pages 12757-12764
نویسندگان
Yang Liu, Wenbo Liu, Rongguo Wang, Lifeng Hao, Weicheng Jiao,