Strain-controlled DHP-graphene for ultrahigh-performance hydrogen purification

External strain induced membrane separation is an efficient strategy to achieve controllable gas purification. Herein, the potential of a new type of graphene consisting of decagonal, hexagonal, and pentagonal rings (DHPG) was investigated for H₂ purification under 0–10% tensile strains by using density functional theory (DFT) and non-equilibrium molecular dynamic (NEMD) simulations. The results showed that, with the increase in strain, the H₂ diffusion energy barrier decreased while the diffusion rate and permeance increased. The H₂ permeance met the industrial standard when the strain reached 6%, at which the selectivities of H₂ over CO₂, CO, N₂, and CH₄ were 3.78 × 10³⁰, 1.46 × 10³¹, 3.61 × 10³², and 1.91 × 10⁷², respectively, at 300 K. The NEMD results showed that H₂ permeance in DHPG increased with the increase in external pressure applied, while CO₂, CO, N₂, and CH₄ were impeded by the membrane. The results of this work highlighted DHPG as a promising strain-controlled membrane for H₂ purification.