Can Starlike C6Li6 be Treated as a Potential H2 Storage Material?

Abstract

The stability and reactivity of planar starlike C6Li6 and its hydrogen-adsorbed analogue were analyzed using density functional theory and ab initio molecular dynamics calculations. The ability of the C6Li6 system to trap and liberate hydrogen in its molecular form at different temperatures has been established. Interestingly, the planarity of C6Li6 is mostly conserved even at high temperature, making this molecule a good candidate to serve as a hydrogen-storage material.