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The Si2BN monolayers as promising candidates for hydrogen storage

Abstract

Hydrogen storage properties of the pure Si2BN monolayer were studied using density functional theory calculations. The interaction of H2 molecules with the Si2BN monolayer is weak and of electrostatic nature. The average hydrogen adsorption energies are within the ideal range of practical applications (0.187-0.214 eV), and the consecutive adsorption energies indicate the spontaneous adsorption of H2 molecules on the Si2BN monolayer can occur. The hydrogen gravimetric density of the periodic Si2BN monolayer reaches to 8.5 wt%, which exceeds the standard of 6.0 wt% set by the US Department of Energy (DOE) by the year 2020. The estimated dersorption temperatures show the desirable properties for long term recycling of the Si2BN storage medium. Thus, our results show that the Si2BN monolayer is a promising candidate for molecular hydrogen storage.

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Article information


Submitted
20 Feb 2020
Accepted
17 May 2020
First published
19 May 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

The Si2BN monolayers as promising candidates for hydrogen storage

S. Hu, Y. Yong, C. Li, Z. Zhao, H. Jia and Y. Kuang, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/D0CP00943A

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