MoS2 nanosheet as a promising nanostructure membrane for gas separation

[Display omitted] •CH4 purification from CH4/CO2/H2S mixture using MoS2 was investigated.•The effect of pore size and shape on the gas permeability was investigated.•The PMF shows that MoS2 with Mo-edged pore can separate gas molecules. We investigated the capability of MoS2 membrane for separation of natural gas mixtures, including CH4/CO2, CH4/H2S and CH4/CO2/H2S mixtures. The permeation mechanisms of the gas molecules through the pore of MoS2 membrane were revealed by gas molecular structure analyzing, orientation of gas molecule in the simulation system and density map. The energy barrier for three types of gas molecules was calculated and showed that gas molecules with the low energy barrier could pass through the MoS2 pore. Hence, the present study introduces MoS2 membrane as a new nanostructure membrane for gas separation in the industries.