Computational Insights Into Li‐Doped <scp>BeN</scp>₄ as a Promising Hydrogen Storage Material

ABSTRACT Using density functional theory and molecular dynamics simulation, we investigate the potential of lithium‐doped beryllonitrene (Li‐doped BeN 4 ) as a hydrogen storage material. To identify the most suitable dopant, we explore the adsorption of various metals viz. sodium, potassium, calcium, magnesium, and lithium over the BeN 4 surface. Among these, the Li atom is chemisorbed strongly with BeN 4 evident from charge transfer analysis and a binding energy amounting to −1.30 eV. Charge density isosurface analysis further supports significant charge transfer from Li to BeN 4 . Li‐doped BeN 4 demonstrates a remarkable hydrogen storage capacity of 8.32%, capable of adsorbing up to seven H 2 molecules. The average adsorption energy is −0.22 eV per hydrogen molecule, which increases further after incorporating van der Waals correction. To confirm the stability of the material at room temperature, the molecular dynamics simulation has been performed. Overall, high gravimetric wt% for H 2 storage, suitable binding energy, stability at room temperature, and desorption temperature makes Li‐doped BeN 4 a fortunate candidate for the fabrication of devices to be used for efficient hydrogen storage.