A comparative study of the reversible hydrogen storage behavior in several metal decorated graphyne

In virtue of the first-principle calculations, the hydrogen storage behavior in several metal decorated graphyne was investigated. It is found that the hydrogen storage capacity can be as large as 18.6, 10.5, 9.9 and 9.5 wt% with average adsorption energy of about −0.27, −0.36, −0.76 and −0.70 eV/H2 for Li, Ca, Sc, Ti decorated graphyne, respectively. The results suggest potential candidates for hydrogen storage at ambient condition. The adsorption mechanism for H2 on metal coated graphyne was mainly attributed to the polarization induced by electrostatic field of metal atoms on graphyne and the hybridization between the metal atoms and hydrogen molecules. Furthermore, the formation of super-molecules of hydrogen can enhance the adsorption energy.

► We studied Li, Ca, Sc, Ti decorated graphyne as a medium for hydrogen storage.
► The hydrogen storage capacity can be as large as 18.6, 10.5, 9.9 and 9.5 wt%.
► The average adsorption energy is about −0.27, −0.36, −0.76 and −0.70 eV/H2.