Issue 48, 2018

Reversible hydrogen storage in pristine and Li decorated 2D boron hydride

Abstract

Motived by the recent experimental fabrication of two-dimensional boron hydride (BH) sheets (Nishino et al., J. Am. Chem. Soc. 2017, 139, 13761), we explore the feasibility of pristine and Li doped BH sheets as a hydrogen storage medium within the framework of density functional theory. BH shows an unexpected high affinity to Li with a binding energy of −2.38 eV in comparison to other alkali and alkaline earth metals (Na, K, Ca, Mg and Al), much larger than its bulk cohesive energy (−1.63 eV). Energy barriers of Li diffusion on BH are also determined to be around 1.12 eV, showing both high dynamic and thermodynamic stability without the issue of cluster formation. Moreover, Li decorated BH is expected to achieve a high theoretical gravimetric density of 11.57 wt% with an average H2 adsorption energy of −0.17 eV, holding great potential in massive hydrogen storage. In addition to the storage, thermodynamic analysis on the desorption behaviors of H2 molecules is performed via NPT diagram, which demonstrates that most of the H2 molecules (8.30 wt%) could be released at 3 atm/100 °C. Thus, the Li-decorated BH sheets are expected to be applied as an efficient medium for hydrogen storage under ambient conditions.

Graphical abstract: Reversible hydrogen storage in pristine and Li decorated 2D boron hydride

Supplementary files

Article information

Article type
Paper
Submitted
17 Sep 2018
Accepted
15 Nov 2018
First published
15 Nov 2018

Phys. Chem. Chem. Phys., 2018,20, 30304-30311

Reversible hydrogen storage in pristine and Li decorated 2D boron hydride

L. Chen, X. Chen, C. Duan, Y. Huang, Q. Zhang and B. Xiao, Phys. Chem. Chem. Phys., 2018, 20, 30304 DOI: 10.1039/C8CP05846F

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