Tailoring hydrogen adsorption and desorption properties of Li-doped SV (single vacancy) monolayer h-BN systems using ab initio calculations

Author:

Fatima Kaneez1ORCID,Rafique Muhammad1,Soomro Amir Mahmood2,Kumar Mahesh2

Affiliation:

1. Mehran University of Engineering and Technology, SZAB Campus, Khairpur Mir's, Pakistan

2. Mehran University of Engineering and Technology, Jamshoro, Pakistan

Abstract

This study uses density functional theory (DFT) technique to examine the hydrogen molecules (H2) storage on Li-decorated h-BN monolayer. The results of DFT have proven that Li-doped h-BN system can hold up to 9H2 with the adsorption energy lying in between −0.31 eV and −0.24 eV/H2 at ambient condition. However, the calculated average adsorption energy for 9H2 is −0.240 eV/H2 with hydrogen storage capacity of 5.96 wt.%, which is according to the United States Department of Energy. Partial density of state was computed for each configuration to provide additional justifications for the H2 storage on Li-doped h-BN monolayer. The hybridization shows a significant interaction between H2 and Li atom, and most of their hybrid peaks were observed in the energy range from −7.5 to −1 eV. Moreover, the H2 desorption simulations achieved via the ab initio molecular dynamics. The computed desorption temperature TD is 306 °K, which is a suitable operating temperature. Hence, our research demonstrates that Li-doped h-BN is a thermally stable and viable hydrogen storage material for hydrogen storage systems.

Publisher

Canadian Science Publishing

Subject

General Physics and Astronomy

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