Abstract 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.

中文翻译：

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MoS 2 纳米片作为一种有前途的气体分离纳米结构膜

摘要 我们研究了 MoS2 膜分离天然气混合物的能力，包括 CH4/CO2、CH4/H2S 和 CH4/CO2/H2S 混合物。通过气体分子结构分析、模拟系统中气体分子的取向和密度图，揭示了气体分子通过MoS2膜孔的渗透机制。计算了三种气体分子的能垒，结果表明具有低能垒的气体分子可以通过 MoS2 孔。因此，本研究介绍了 MoS2 膜作为工业中用于气体分离的新型纳米结构膜。