Abstract
The economic and environmental challenge for the oil and gas industries is to eliminate carbonyl sulfide (COS) from natural gas selectively. This compound can lead to corrosion and environmental damage, even when it is present in small amounts. The zeolites have been known as the appropriate adsorbent for COS. Grand Canonical Monte Carlo (GCMC) simulation has been used to explore the suitability of zeolite frameworks with different topologies on the adsorption and separation properties of mixtures containing industrial concentrations of COS in order to overcome the experimental tests that are difficult to handle. The adsorption isotherms for pure COS and COS/methane mixture on purely siliceous zeolites such as BEA, FAU, LTL, MFI, and MOR have been recorded at 298 K within a pressure range of 0–100 kPa. MFI zeolite, with its high adsorption capacity and isosteric heat, has been identified as the most suitable candidate for COS adsorption due to its ideal pore size and shape. Examining the density distribution snapshots reveals the preferred locations of zeolites for the COS adsorption. The findings could be systematically used in various case studies, thereby providing insights into selecting the best zeolitic nanostructure for the industrial removal processes of COS.
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