▎ 摘　　要

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 H-2 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 H-2 diffusion energy barrier decreased while the diffusion rate and permeance increased. The H-2 permeance met the industrial standard when the strain reached 6%, at which the selectivities of H-2 over CO2, CO, N-2, and CH4 were 3.78 x 10(30), 1.46 x 10(31), 3.61 x 10(32), and 1.91 x 10(72), respectively, at 300 K. The NEMD results showed that H-2 permeance in DHPG increased with the increase in external pressure applied, while CO2, CO, N-2, and CH4 were impeded by the membrane. The results of this work highlighted DHPG as a promising strain-controlled membrane for H-2 purification.