Hydrogen Storage in C2H4V and C2H4V+Organometallic Compounds

The hydrogen storage capacity of C 2 H 4 V organometallic complex and its cation was obtained using second order Møller−Plesset (MP2) and density functional theory methods with different exchange and correlation functionals. A maximum of five and six hydrogen molecules can be adsorbed on C 2 H 4 V and C 2 H 4 V + compounds with gravimetric H 2 uptake capacities of 11.32 and 13.28 wt %, respectively. The effect of temperature and different exchange and correlation functionals on the adsorption energy of C 2 H 4 V(5H 2 ) and C 2 H 4 V + (6H 2 ) complexes was studied. The superiority of C 2 H 4 V + as a possible hydrogen storage material over C 2 H 4 V and other vanadium containing organometallic compounds was observed. Similar to isolated C 2 H 4 V and C 2 H 4 V +, after adsorption of a maximum of H 2 molecules on C 2 H 4 V and C 2 H 4 V + also, V as well as V + remain strongly bound to the C 2 H 4 substrate. Many-body analysis was carried out to study the nature of interactions between different molecules in a complex, and the contribution from different many-body energies to the binding energy of a complex.