石墨烯纳米带
氢气储存
吸附
石墨烯
分子
密度泛函理论
材料科学
Atom(片上系统)
氢原子
纳米技术
化学物理
氢
化学吸附
化学
物理化学
计算化学
计算机科学
嵌入式系统
有机化学
烷基
作者
Nanfeng Zheng,Shulin Yang,Hu Xu,Zhigao Lan,Wenzhu Zhao,Haoshuang Gu
出处
期刊:Vacuum
[Elsevier]
日期:2020-01-01
卷期号:171: 109011-109011
被引量:63
标识
DOI:10.1016/j.vacuum.2019.109011
摘要
The hydrogen storage performances of the pure graphene nanoribbon and the Li-decorated one were studied through the first-principle density functional theory. The results showed that the decorated Li atom could be chemisorbed on the hollow center of the C hexagon with the highness and the adsorption energy of 1.730 Å and −0.807 eV, respectively. The hydrogen molecule was found to be weakly physisorbed on the pure graphene nanoribbon but be strongly chemisorbed on the Li-decorated one with the high adsorption energy of −0.263 eV. The further calculation revealed that there were at most four hydrogen molecules stably chemisorbed and stored on the Li atom in the decorated graphene nanoribbon with the average adsorption energy of −0.235 eV. The number of the hydrogen molecules stored on the graphene nanoribbon could be successfully improved to eight through decorating it with two Li atoms on its two sides. Our results indicated that the graphene nanoribbon decorated with Li atoms could be a promising and excellent material to store hydrogen molecules, further implying that it is an effective strategy to enhance the hydrogen storage performance of graphene nanoribbon-based materials through modifying them with metal atoms.
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