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 TD = 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.
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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.