A computational study of LiBH4 clusters and enhancement of their hydrogen storage by excess electrons.

The electronic structures and energies of neutral and anionic (LiBH4) x clusters ( x = 1 - 5) have been systematically studied by using density functional theory with the B3LYP/6-311++G(d, p) level. For investigating the importance of excess electrons on hydrogen storage capacity, the interactions between hydrogen atoms and the anionic (LiBH4) x clusters are also examined. The calculated formation energies of the anionic clusters show that the anionic clusters have a high thermal stability. It is found that hydrogen atoms are adsorbed on the anionic (LiBH4) x clusters chemically with adsorption energies in the range of −69.13 - −153.73 kcal/mol. The hydrogen storage capacity can be improved from 18.51% to 19.26 - 22.12% in weight percent depending on the size of various anionic (LiBH4) x clusters. Our calculation results show that the existence of excess electrons on the (LiBH4) x clusters can enhance the hydrogen storage capacity. The Mulliken charge analysis was performed to illustrate the interactions between H atoms and the anionic (LiBH4) x clusters. Copyright © 2016 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]