BC3 Sheet Functionalized with Lithium-Rich Species Emerging as a Reversible Hydrogen Storage Material

The decoration of a BC₃ monolayer with the polylithiated molecules CLi₄ and OLi₂ has been extensively investigated to study the hydrogen-storage efficiency of the materials by first principles electronic structure calculations. The binding energies of both lithiated species with the BC₃ substrate are much higher than their respective cohesive energies, which confirms the stability of the doped systems. A significant positive charge on the Li atom in each of the dopants facilitates the adsorption of multiple H₂ molecules under the influence of electrostatic and van der Waals interactions. We observe a high H₂-storage capacity of 11.88 and 8.70 wt% for the BC₃-CLi₄ and BC₃-OLi₂ systems, respectively, making them promising candidates as efficient energy-storage systems.