Prediction of the monocomponent adsorption of H2S and mixtures with CO2 and CH4 on activated carbons

Monocomponent adsorption of hydrogen sulfide and multicomponent adsorption with CO2 and CH4 mixtures were predicted in two samples of commercial activated carbons. We perform Monte Carlo calculations in the grand canonical ensemble in representative slit-pores of each carbon material and proposed a new energy parameter for H2S-carbon interaction from experimental adsorption heat in selected activated carbons. Further analysis of adsorption in representative pores demonstrated the importance of ultramicropores in H2S retention and a cooperative effect of CO2 molecules favoring H2S adsorption. To the best of our knowledge this is the first time that a method based on molecular simulation is proposed to predict H2S adsorption on carbon. This study contributes to a better understanding of the role of pore size distribution and adsorption regimes in carbon materials.