Exploring the Study on Enhanced Hydrogen Storage Capacity of B 4 Be 2 Cluster: A Computational Approach

Abstract The hydrogen adsorption capacity of beryllium functionalized small‐sized boron cluster B 4 Be 2 was studied employing the dispersion corrected density functional theory method. The results show that the B 4 Be 2 cluster is chemically and thermally stable, and adsorbs H 2 in molecular form via quasi‐molecular binding process. The partial density of states and Bader's topological parameter analysis revealed a non‐covalent type interaction between the Be atom and the H 2 molecules. The B 4 Be 2 cluster binds to H 2 molecules with adsorption energy per H 2 molecule was lying in the range 0.59–0.13 eV and gravimetric density of the cluster for B 4 (Be‐2H 2 ) 2 and B 4 (Be‐3H 2 ) 2 were calculated to 11.6 and 16.4 wt%, respectively. To examine the desorption of H 2 molecules, we have done an ADMP molecular dynamic simulation at different temperatures for 1 ps. The molecular dynamic simulation reveals that desorption of H 2 molecules starts nearly after few fs and after 1000 fs only two H 2 molecules remain bound to the cluster.