LAUSR

Abstract Molecular dynamics simulations were employed to investigate the effect of chemical functionalization and applied pressure on the CH4/H2S separation performance using graphyne as a membrane. A pore was created on the graphyne surface and then functionalized with hydroxyl group and fluorine. The number of methane and hydrogen sulfide molecules in the simulated systems was 100 molecules from each of them, which were placed between graphyne and graphene nanosheet as a barrier. The results indicated that nanoporous graphyne can be suitable membrane for gas separation, especially in the absence of applied pressure, which is an acceptable condition for gas separation systems.