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Frontiers of Physics

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Front. Phys.    2016, Vol. 11 Issue (5) : 113101    https://doi.org/10.1007/s11467-016-0559-4
RESEARCH ARTICLE
Hydrogen storage in Li-doped fullerene-intercalated hexagonal boron nitrogen layers
Yi-Han Cheng1,Chuan-Yu Zhang1,*(),Juan Ren2,Kai-Yu Tong1
1. Physics Department, Chengdu University of Technology, Chengdu 610059, China
2. School of Science, Xi’an Technological University, Xi’an 710032, China
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Abstract

New materials for hydrogen storage of Li-doped fullerene (C20, C28, C36, C50, C60, C70)-intercalated hexagonal boron nitrogen (h-BN) frameworks were designed by using density functional theory (DFT) calculations. First-principles molecular dynamics (MD) simulations showed that the structures of the Cn-BN (n= 20, 28, 36, 50, 60, and 70) frameworks were stable at room temperature. The interlayer distance of the h-BN layers was expanded to 9.96–13.59˚A by the intercalated fullerenes. The hydrogen storage capacities of these three-dimensional (3D) frameworks were studied using grand canonical Monte Carlo (GCMC) simulations. The GCMC results revealed that at 77 K and 100 bar (10 MPa), the C50-BN framework exhibited the highest gravimetric hydrogen uptake of 6.86 wt% and volumetric hydrogen uptake of 58.01 g/L. Thus, the hydrogen uptake of the Li-doped Cn-intercalated h-BN frameworks was nearly double that of the non-doped framework at room temperature. Furthermore, the isosteric heats of adsorption were in the range of 10–21 kJ/mol, values that are suitable for adsorbing/desorbing the hydrogen molecules at room temperature. At 193 K (–80 ?C) and 100 bar for the Li-doped C50-BN framework, the gravimetric and volumetric uptakes of H2 reached 3.72 wt% and 30.08 g/L, respectively.
Keywords hydrogen storage      boron nitrogen      doping      first-principles      grand canonical Monte Carlo     
Corresponding Author(s): Chuan-Yu Zhang   
Online First Date: 31 March 2016    Issue Date: 08 June 2016
 Cite this article:   
Yi-Han Cheng,Chuan-Yu Zhang,Juan Ren, et al. Hydrogen storage in Li-doped fullerene-intercalated hexagonal boron nitrogen layers[J]. Front. Phys. , 2016, 11(5): 113101.
 URL:  
https://academic.hep.com.cn/fop/EN/10.1007/s11467-016-0559-4
https://academic.hep.com.cn/fop/EN/Y2016/V11/I5/113101
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