Theoretical investigation of hydrogen sulfide capture from methane binary mixture using s-heptazine-based metal-organic framework.

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MOFs are promising candidates for the capture of H2S and CO2 from raw biogas. The presence of H2S residues in natural gas pipelines can cause corrosive damage and reduce energy efficiency. H2S capture from biogas presents several challenges due to its high toxicity and its corrosiveness. Microporous MOFs incorporating Lewis basic sites have demonstrated efficient capture of small and polar gas molecules such as CO2 and H2S from gas binary mixtures. In the quest to design and investigate functional materials to support the energy transition, specifically for the purification of RNG gas, we theoretically investigated the potential of s-heptazine-based IRH-1 for H2S capture from CH4 mixtures. IRH-1 exhibited significantly higher adsorption capacities for H2S (2.60 mmol/g) and CO2 (2.68 mmol/g) compared to CH4 (0.98 mmol/g) at 100 kPa and 298 K simulated by GCMC. All computed average energies for H2S were below 20 kJ/mol, indicating an exothermic physisorption behavior within the pores of IRH-1. IAST revealed remarkable H2S selectivity of IRH-1 for CH4/H2S binary mixtures at 5%, 10%, 15%, and 20% of H2S at 100 kPa. GCMC simulations were performed with the BIOVIA Materials Studio 5.0 package using LJ potentials and UFF parameters to investigate the adsorption of pure H2S gas in the IRH-1 material. The IAST method was used to predict the adsorption behavior of H2S in different H2S/CH4 gas mixtures. The IAST calculations were performed using the Python package pyIAST, which allows the prediction of adsorption isotherms for mixed gases based on the adsorption isotherms for pure gases by numerical integration of the Gibbs adsorption approach.