A first-principles study of lithium-decorated hybrid boron nitride and graphene domains for hydrogen storage

被引:32
|
作者
Hu, Zi-Yu [1 ,2 ]
Shao, Xiaohong [1 ]
Wang, Da [2 ]
Liu, Li-Min [2 ]
Johnson, J. Karl [3 ,4 ]
机构
[1] Beijing Univ Chem Technol, Coll Sci, Beijing 100029, Peoples R China
[2] Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China
[3] Univ Pittsburgh, Dept Chem Engn, Pittsburgh, PA 15261 USA
[4] Univ Pittsburgh, Dept Petr Engn, Pittsburgh, PA 15261 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2014年 / 141卷 / 08期
关键词
MOLECULAR-HYDROGEN; CARBON NANOTUBES; ROOM-TEMPERATURE; ADSORPTION; STABILITY; ENERGY;
D O I
10.1063/1.4893177
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
First-principles calculations are performed to investigate the adsorption of hydrogen onto Li-decorated hybrid boron nitride and graphene domains of (BN)(x)C1-x complexes with x = 1, 0.25, 0.5, 0.75, 0, and B0.125C0.875. The most stable adsorption sites for the nth hydrogen molecule in the lithium-decorated (BN)(x)C1-x complexes are systematically discussed. The most stable adsorption sites were affected by the charge localization, and the hydrogen molecules were favorably located above the C-C bonds beside the Li atom. The results show that the nitrogen atoms in the substrate planes could increase the hybridization between the 2p orbitals of Li and the orbitals of H-2. The results revealed that the (BN)(x)C1-x complexes not only have good thermal stability but they also exhibit a high hydrogen storage of 8.7% because of their dehydrogenation ability. (C) 2014 AIP Publishing LLC.
引用
收藏
页数:10
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