Abstract
In the present study we performed Density Functional Theory (DFT) calculations to study the decorated Vanadium (V) on graphene sheet (Gr-V) as well. We adsorbed 6H2 molecules on V decorated graphene surface. The calculated total energy (Etotal) for pristine graphene and complex system Gr-V found –223.718 Ry and −368.95557 Ry respectively. After successive adsorption of molecular hydrogen, the total energy found in the range of −371.308 Ry to −382.523 Ry. We investigated the Fermi energy in increasing order within the range of 0.898 eV to 3.135 eV, The evaluated binding and Fermi energies confirms the Vanadium candidate is more suitable for hydrogen storage capacity of the studied system. On the basis of the extracted results, we can infer that the decorated hydrogen molecule (1H2-6H2) has the sufficient gravimetric capacity of V decorated graphene. The density of states (DOS) confirms the weak interaction between σ bonding electrons of H2 molecule (1H2-6H2) with the vanadium (V) decorated graphene complex system. Our reported complex system (Gr-V-1H2-6H2) is feasible for a promising material to store hydrogen molecules (H2) moreover.
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