The potential of transition metal–methylidynes as high-capacity hydrogen storage media

With respect to density functional predictions, TM–methylidynes (TM = Sc, Ti, V, and Cr) bind high-density hydrogen at ambient conditions. TM–methylidyne complexes can adsorb up to seven hydrogen molecules. The predicted maximal retrievable hydrogen storage density is 16.7 wt% for ScCH, a record high value so far, larger than the 16.0 wt% for TiCH, 13.2 wt% for VCH, and 13.0 wt% for CrCH. Dimerization and oligomerization of scandium–methylidyne lower the hydrogen storage capacity to 9.2 wt% for the dimer and to 7.9 wt% for the hexamer. These predictions provide useful guidance for designing novel hydrogen storage materials with optimal gravimetry and kinetics and for devising possible schemes by which the hydrogen/host material interactions can be manipulated.