Hexagonal Boron Nitride Sheet Decorated by Polylithiated Species for Efficient and Reversible Hydrogen Storage

In the quest for promising hydrogen storage materials, we have performed first principles calculations on CLi₃ and OLi₂ decorated hexagonal boron nitride (h-BN), sheet. The strong binding of the polylithiated species to pristine and doped BN sheet and the large distance between these functionalized species ensure their uniform distribution over the sheet without being clustered. MD simulations have also confirmed the stabilities of both functionalized systems. Bader analysis and density of states reveals the bonding nature in the systems. A reasonably high H₂ storage capacity with the adsorption energies within the desired window suggests that these systems hold promise as efficient H₂ storage mediums.