Hydrogen Storage in C2H4V and C2H4V~+ Organometallic Compounds

摘要

The hydrogen storage capacity of C2H4V organometallic complex and its cation was obtained using second order M0ller—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 C2H4V and C2H4V~+ compounds with gravimetric H2 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(5H2) and C2H4V~+(6H2) complexes was studied. The superiority of C2H4V~+ as a possible hydrogen storage material over C2H4V and other vanadium containing organometallic compounds was observed. Similar to isolated C2H4V and C2H4V~+, after adsorption of a maximum of H2 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.