Lithium Decorated Borane Clusters (BnHnLi6, n=5-7) as Promising Materials for Hydrogen Storage: A Computational Study

In this study, we have investigated the hydrogen adsorption potential of lithium decorated borane clusters (B n H n Li 6 , n = 5–7) using density functional theory calculations. The principle of maximum hardness and minimum electrophilicity confirmed the stability of the hydrogen adsorbed complexes. The outcomes of the study reveals that, the hydrogen molecules are adsorbed in a quasi-molecular fashion via Niu-Rao-Jena type of interaction with average adsorption energy falling in the range of 0.10-0.11eV/H 2 and average Li-H 2 bond length is in the range of 2.436–2.550Å. It was found that the hydrogen molecules are physiosorbed at the host clusters at low temperature range 0K- 77K with gravimetric density up to 26.4 wt% which was well above target set by U.S. Department of Energy (US-DOE). ADMP-MD simulations showed that almost all the H 2 molecules are desorbed at higher temperature form 373K-473K without distorting the host clusters which indicates the studied clusters can be promoted as promising reversible hydrogen storage