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

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 H(2)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 (8H(2)) system can occur at T-D = 297 K andP = 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.

Automated summary

This study explored the hydrogen storage properties of Li-decorated BC6N monolayer through first-principles calculations, predicting high hydrogen storage capacity and practical applicability. The results suggest that the 2Li/BC6N adsorptive medium shows potential for practical hydrogen storage purposes.