Hydrogen storage in neutral and charged metalized-CnHm (for n=m and n≠m) compounds

Density functional and MP2 calculations were used study the molecular hydrogen adsorption on C₂H₄Ti, C₂H₄Li₂ complexes and their charged state. The dependence of H₂ adsorption energy on the computational methods was studied. Thermo-chemistry calculations were performed to see whether H₂ adsorption on the complexes is energetically favorable at finite temperature or not. Molecular dynamic simulations were also performed to confirm the possibility of H₂ storage in the neutral and charged metalized complex at finite temperature.