A Prediction for the Conversion Performance of H2S to Elemental Sulfur in an Ionic-Liquid-Incorporated Transition Metal Using COSMO-RS

In the present study, conversion performance of hydrogen sulfide (H2S) to elemental sulfur in ionic-liquid-incorporated transition metals (ILTMs) is predicted using a conductor-like screening model for realistic solvents (COSMO-RS). The predictions were made via establishment correlation between and solubility H2S ionic liquids (ILs). All molecules involved optimized at DFT/TZVP/M06 computational level imported on COSMOtherm program equimolar conditions. For validation purposes, ILs was 1 bar pressure. Simple regression analysis used establish relationship H2S. results indicate that prediction accurate (R2 = 93.40%) with p-value 0.0000000777. Additionally, generally found be dependent value. Furthermore, 1-butyl-3-methylimidazolium chloride [bmim][Cl] chosen as base IL incorporating metal, owing its selectivity trend ILTMs follow following order: [bmim][NiCl3] > [bmim][FeCl4] [bmim][CoCl3] [bmim][CuCl3]. According viscosity measurements ILTMs, exhibited highest lowest values, respectively. Therefore, promising ILTM higher low application studied.