Hydrogen Storage in C2H4V and C2H4V+ Organometallic Compounds

The hydrogen storage capacity of C2H4V organometallic complex and its cation was obtained using second order Moller-Plesset (MP2) and density functional theory methods with different exchange and correlation functionals. A maximum Of Five and six hydrogen molecules can be absorbed on C2H4V and C2H4V+ compounds with gravimetric H, 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 C2H4V(5H(2)) and C2H4V+(6H(2)) complexes WaS Studied. The superiority of C2H4V+ as a possible hydrogen storage material over C2H4V and other vanadium containing organornetallic compounds was observed. Similar to isolated C2H4V and C2H4V+, after adsorption of a maximurn of H-2 molecules on C2H4V and C2H4V+ also, V as well as V+ remain strongly bound to the C2H4 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.