Graphdiyne as Hydrogen Purification Membrane

The permselectivity of H₂/O₂、H₂/N₂、H₂/CO, and H₂/CH₄ mixtures passing a graphdiyne membrane is studied by molecular dynamics simulations. At pressure range of 0.047～4.5 GPa, H₂ can pass the graphdiyen membrane quickly, while all the O₂, N₂, CO, and CH₄ molecules are blocked. At pressure of 47 kPa, the hydrogen flow is 7 mol/m²s. With increase of pressure, the hydrogen flow goes up, and reaches maximum of 6×105 mol/m²s at 1.5 GPa. Compared to other known membranes, graphdiyne can be used for means of hydrogen purification with the best balance of high selectivity and high permeance.