Linear complex HCC-TMH (TM=Sc–Ni): A simple and efficient adsorbent for hydrogen molecules

The structure and hydrogen adsorption properties of linear HCC-TMH (TM = Sc–Ni) complexes were systematically investigated using a density functional method. The ground states of the HCC-TMH (TM = Sc–Ni) complexes are 2, 3, 4, 3, 4, 3, 2, and 3. The gravimetric H2 uptake capacities of these ground state HCC-TMH (TM = Sc–Ni) complexes are 4.54–14.56%. Ab initio molecular dynamic simulations indicated that maximal reversible hydrogen storage densities at 77–300 K of the ground state HCC-TMH (TM = Ti–Co) complexes are 6.65–12.00 wt%. The corresponding average adsorption energies are 0.07–0.49 eV. Due to reasonable superior storage capacity and ideal binding energy, HCC-TMH (TM = Ti–Co) complexes are proposed as a suitable hydrogen storage medium at ambient conditions.