Hexagonal Boron Nitride (h-BN) Sheets Decorated with OLi, ONa, and Li₂ F Molecules for Enhanced Energy Storage

First-principles electronic structure calculations were carried out on hexagonal boron nitride (h-BN) sheets functionalized with small molecules, such as OLi, ONa, and Li₂ F, to study their hydrogen (H₂ ) storage properties. We found that OLi and ONa strongly adsorb on h-BN sheets with reasonably large inter-adsorbent separations, which is desirable for H₂ storage. Ab initio molecular dynamics (MD) simulations further confirmed the structural stability of OLi-BN and ONa-BN systems at 400 K. On the other hand, Li₂ F molecules form clusters over the surface of h-BN at higher temperatures. We performed a Bader charge investigation to explore the nature of binding between the functionalized molecules and h-BN sheets. The density of states (DOS) revealed that functionalized h-BN sheets become metallic with two-sided coverage of each type of molecules. Hydrogenation of OLi-BN and ONa-BN revealed that the functionalized systems adsorb multiple H₂ molecules around the Li and Na atoms, with H₂ adsorption energies ranging from 0.20 to 0.28 eV, which is desirable for an efficient H₂ storage material.