The adsorption of H2 on Fe-coated C5H5 and its application in hydrogen storage

• The hydrogen storage capacities of FeC5H5, Fe2C5H5 and (FeC5H5)∞ were investigated.
• The hydrogen storage capacities of FeC5H5 and Fe2C5H5 are 7.63 wt% and 10.15 wt%.
• (FeC5H5)∞ can adsorb H2 molecules, and the hydrogen storage capacity is 1.62 wt%.
• The magnetic and electrical properties of (FeC5H5)∞ are sensitive to additional H2.

Based on density functional theory, the capacities of FeC5H5, Fe2C5H5 and one-dimensional (FeC5H5)∞ nanowire as hydrogen storage media were investigated. The results show that FeC5H5 and Fe2C5H5 can adsorb five and ten H2 molecules, respectively, and form stable FeC5H5(H2)5 and Fe2C5H5(H2)10 systems. The hydrogen storage capacities of the two systems are 7.63 wt% and 10.15 wt%, while the average adsorption energies are 0.49 and 0.73 eV/H2, indicating that FeC5H5 and Fe2C5H5 are excellent hydrogen storage media. In addition, (FeC5H5)∞ nanowire can also adsorb H2 molecules (1.62 wt%). Most importantly, the magnetic and electrical properties of the nanowire are sensitive to the additional H2, thus (FeC5H5)∞ can be used for selecting and detecting H2 molecules.