Abstract
H2S is a toxic gas and universally presents in natural gas, chemicals, and biomass syngas. It is very important to remove and separate it from gaseous mixtures. In this work, we simulated the adsorption of pure H2S and CH4 and their mixture on HKUST-1 under different temperatures and pressures by the grand canonical Monte Carlo (GCMC) method. The results show that the single-component adsorption capacity of H2S and CH4 increases with the increase of pressure, but decreases with the increase of temperature. In the low-pressure range, the adsorption of H2S is dominated by Coulomb interaction, while Van der Waals force plays a dominant role at high pressure. HKUST-1 shows a superior selectivity for H2S over CH4. Its selectivity increases with the increase of both temperature and pressure. The study indicates that HKUST-1 has a good potential on the H2S adsorption and separation.
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