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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Original languageEnglish
Article number149575
Journal / PublicationApplied Surface Science
Online published19 Mar 2021
Publication statusPublished - 1 Jul 2021


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.

Research Area(s)

  • DHP-graphene, H2 purification, Pressure, Strain