Boron nitride graphite intercalated with carbon-boron-nitride fullerenes for enhanced hydrogen storage

被引：0
|
作者：
Peng, Xuan [1 ]
机构：
[1] Nanoworld Discovery Studio, Apex,27523, United States
来源：
Chemical Physics Letters | 2024年 / 856卷
关键词：
Lattice constants;
D O I：
10.1016/j.cplett.2024.141673
中图分类号：
学科分类号：
摘要：
The hydrogen storage of boron nitride graphite intercalated with carbon-boron-nitride fullerenes was investigated using density functional theory and Grand Canonical Monte Carlo simulations. At 77 K and 30 MPa, the optimized structures C14(BN)23-inserted BN graphite material achieved a gravimetric hydrogen adsorption of 6.39 wt% and a volumetric adsorption of 0.07 kg/L, surpassing the U.S. Department of Energy's targets of 5.5 wt% and 0.04 kg/L, respectively. This improved performance is attributed to the stronger adsorption affinity of BN atoms and the increased lattice constants of the material. These findings offer promising avenues for the development of advanced hydrogen storage materials. © 2024 Elsevier B.V.
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