Hydrogen storage on pristine and Li-decorated BC₆N monolayer from first-principles insights

Abstract

In the study conducted in the present research hydrogen storage properties of pristine and Li-decorated BC₆N monolayer are considered by first-principles calculations. It is predicted that the double-sided Li-decorated monolayer of BC₆N will reach a suitable substrate that adsorbs up to eight molecules of H₂ with hydrogen storage capacities of 12.60 wt% and adsorption energies within in the range of 0.23–0.29 eV. Hydrogen desorption from 2Li/BC₆N (8H₂) system can occur at T_D = 297 K and P = 1 atm which is at the ambient conditions. Potential usage of 2Li/BC₆N adsorptive medium for practical hydrogen storage purposes is concluded from the results of the present study.

GRAPHICAL ABSTRACT

KEYWORDS:

• BC₆N monolayer
• hydrogen storage
• first-principles

Disclosure statement

No potential conflict of interest was reported by the author(s).

Data availability statement

The data that support the findings of this study are available from the corresponding author, upon reasonable request.