Computation Assisted Design and Prediction of Alkali-Metal-Centered B₁₂N₁₂ Nanoclusters for Efficient H₂ Adsorption: New Hydrogen Storage Materials

Hydrogen is clean energy source that can replace fossil fuels, considering the great need for clean and environmentally friendly energy. Researchers are busy developing new materials for efficient hydrogen storage. Herein, we present the detailed analysis of hydrogen adsorption on pristine B₁₂N₁₂ as well as alkali metals (Li, Na and K) centered B₁₂N₁₂. B3LYP/6-31G(d,p) basis set of DFT has been used in this investigation. These parameters are carried out to analyze the structure, stability, and reactivity of centered nano-cage towards hydrogen. Firstly, we optimized alkali metals (Li, N,a and K) centered nanocage. And then these nano-clusters are analyzed for hydrogen adsorption. Adsorption energies, bond lengths, HOMO–LUMO gap, molecular electrostatic potential, charge density, and PDOS analysis are performed by using the B3LYP/6-31(d,p) basis set of DFT. All centered nano-cages offer better adsorption of hydrogen as compared to pure B₁₂N₁₂. Dipole moment analysis indicates that a high charge density exists when H₂ is adsorbed on metals centered in B₁₂N₁₂. MEP shows that charge separation occurred when hydrogen is adsorbed on a metals-centered nano-cage. HOMO–LUMO energy gap investigation shows that LUMO shows stabilization while HOMO is destabilized when metal or hydrogen are in contact with BN nano-cage. Alkali metals encapsulation can improve the chemical and physical properties of B₁₂N₁₂. A novel type of system for developing hydrogen storage materials was finally proposed. Graphical Abstract: [Figure not available: see fulltext.]