Enhancing the hydrogen storage capacity of TiFe by utilizing clusters

The titanium iron (TiFe) alloy is a notable hydrogen storage material which can operate at ambient temperature. However, low hydrogen storage capacity is a major drawback that is needed to be overcome. Enhancement of the hydrogen capacity of TiFe is considered by utilizing TiFe clusters within the density functional theory. Calculations reveal that TiFe clusters can absorb large amounts of hydrogen. Furthermore, the desorption energies of Ti1Fe1H6 are lower than that of bulk TiFeH where the physical origins of low desorption energies are considered to be due to the closed shell structure of Ti1Fe1. This indicates that the Ti1Fe1H6 has the possibility to operate at near ambient temperature; therefore, only hydrogen gas pressures are required to control the hydrogen storage and release.