Aggregation Behavior of Metal-Ethylene Complexes and Its Effect on Hydrogen Storage Capacity

The aggregation of Li, Ti decorated ethylene molecules and its effect on hydrogen storage capacity have been thoroughly studied using a first-principles calculation. The results indicate that the aggregation of C₂H₄-metal complexes substantially impacts on the hydrogen storage capacity. The aggregation of C₂H₄-Li reduces the hydrogen storage capacity greatly and makes the hydrogen storage capacity of C₂H₄-Li complexes hardly meet the demands of the U.S. DOE. The C₂H₄Ti₂ dimers can uptake hydrogen as much as 10 wt%, which suggests that the C₂H₄Ti₂ dimer can be a promising candidate for practical applications.