A density functional study of hydrogen storage on the BeO fullerene-like

interactions between OeB anno-cluster of Be16O16 and small molecule H2 were investigated by using density functional computations e xploiting the structural, and electronic properties fo adsorbate/fullerene like complexes. The calculated adsorption energies of the most stable states are -0.13 ee which is obtained by putting the iron atoms inside fullerenes. Meanwhile, the interaction between the H2 molecule and the fullerene like induces small changes to the cluster’s electronic properties so that the HOMO/LUMO gap of cluster approximately has little decreased to its original value. But with added atom Fe into the BeO fullerene like energy gap between highest occupied and lowest unoccupied orbitals of the fullerene like has approximately decreased to half of its original value. Furthermore, it was found that this atom (Fe) could be strongly phisisorption on the surface of the fullerene like, resulting in significant changes in its electronic properties show that the fullerene like wile transform from an insulator to a semiconductor. As regards, the phisisorption of H2 is on the BeO fullerene like then we suggest that it can use from BeO fullerene like as a source of storage for H2 gas. for example using in fuel cell.

کلیدواژه ها:

H2 ، storage ، fullerne-like ، DFT