Due to large pores in the sheet of γ-graphyne, it should be a potential materials for energy storage applications. Our calculations might motivate active experimental efforts in designing high-efficiency hydrogen storage media.

For the first time, we use an applied external electric field to prevent Mg atoms from clustering using density functional theory (DFT) calculations.

The results demonstrate that, for Mg-G after electric field (F = 0.05 V/nm) treatment, ten H₂ molecules per Mg atom can be adsorbed and the hydrogen storage capacities reach to 10.64 wt%, with the average binding energies of 0.28 eV/H₂.