The structures and hydrogen storage properties of lithium decorated on the end of the boron atomic chain clusters

The structures and the hydrogen storage properties of the linear boron atomic chains clusters and the lithium decorated boron atomic chains clusters are investigated by using the density functional theory. The results show that the lithium atoms can be decorated on the end of the boron atomic chains clusters but do not suffer from clustering. Every Li atom can adsorb up to four intact hydrogen molecules for the Li-decorated on the end of the boron atomic chains Li₂B_n (n = 2∼8) clusters. And the hydrogen average adsorption energy is in the range of 2.020∼2.832 kcal·mol^-1 for the Li₂B_n·mH₂(n = 2∼8; m = 2∼8) clusters. The calculated gravimetric density of hydrogen of Li-decorated on the end of the B₂ chain cluster is 31.24 wt%, which shows that the Li-decorated on the end of the boron atomic chains is an optimal choice for hydrogen recycling at the normal temperature and pressure ambient conditions. (authors)