LAUSR

Quantum chemical calculations have been carried out to investigate the hydrogen storage capacity of Be2(NLi)2 cluster. Calculations reveal that the cluster can take up to eight H2 molecules reaching a maximum gravimetric density of 21.04 wt%. Six H2 molecules bind at the Li atoms and two H2 bind at the Be atoms with moderate binding energy which is required for reversible storage of H2. Symmetry‐adapted perturbation analysis reveals the significant contribution of electrostatic and induction and very minor contribution of dispersion toward the total interaction energy. Molecular dynamics simulations reveal that the H2 molecules are strongly bound at 77 K and get slowly released at elevated temperatures.