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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.
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页数:10
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