Si2BN monolayers as promising candidates for hydrogen storage

Song Hu; Yongliang Yong; Caitao Li; Zijia Zhao; Huiwen Jia; Yanmin Kuang

doi:10.1039/d0cp00943a

Si₂BN monolayers as promising candidates for hydrogen storage

Phys Chem Chem Phys. 2020 Jun 24;22(24):13563-13568. doi: 10.1039/d0cp00943a.

Authors

Song Hu¹, Yongliang Yong¹, Caitao Li¹, Zijia Zhao¹, Huiwen Jia¹, Yanmin Kuang²

Affiliations

¹ School of Physics and Engineering, Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications, Henan University of Science and Technology, Luoyang 471023, China. ylyong@haust.edu.cn.
² Institute of Photobiophysics, School of Physics and Electronics, Henan University, Kaifeng 475004, China.

PMID: 32510545
DOI: 10.1039/d0cp00943a

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 that the spontaneous adsorption of H2 molecules on the Si2BN monolayer can occur. The hydrogen gravimetric density of the periodic Si2BN monolayer reaches 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 desorption temperatures show the desirable properties for the long term recycling of the Si2BN storage medium. Thus, our results show that the Si2BN monolayer is a promising candidate for molecular hydrogen storage.