期刊
STRUCTURAL CHEMISTRY
卷 26, 期 2, 页码 531-537出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-014-0515-2
关键词
Graphene bubble; Molecular dynamic; Hydrogen
资金
- National Natural Science Foundation of China (NSAF) [1176020]
- NSFC [11074176]
- Research Fund for the Doctoral Program of Higher Education of China [20100181110080]
- Sichuan University of Science and Engineering [2013RC07]
In this paper, we designed a new type of 3D graphene bubble structure for hydrogen storage in theory. The graphene-based structures are constructed with different sizes of semi-ellipsoidal graphene bubbles. The hydrogen storage efficiency of the graphene bubble structures at ambient conditions (P = 1.0 bar and T = 300 K) is calculated using molecular dynamic (MD) simulations. The effects of number of graphene layers and density and size of bubbles are systematically investigated in the isothermal-isobaric (NPT) ensemble. The MD results reveal that at ambient conditions, the bubble models can achieve the highest volumetric hydrogen storage efficiency of 45 kg/m(3) and gravimetric hydrogen storage efficiency of 3.75 wt%. The maximum pressures in the bubbles are also evaluated.
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