Screening of Metal Chloride Anion-based Ionic Liquids for Direct Conversion of Hydrogen Sulfide by COSMO-RS

Abstract

In order to identify the best possible reaction media for performing H2S conversion, a total number of 300 different ILs from a combination of 20 cations and 15 anions were screened via COSMO-RS model simulations. By COSMO-RS method, thermodynamic and physicochemical properties of 300 ILs such as Henry’s law constants, activity coefficient, selectivity, capacity and performance index are obtained and analyzed. Thus, by comparing the performance of ILs via COSMO-RS, a series of TSILs containing cation of [P66614] with metal chloride anions such as Fe, Ga and Sn were chosen and selected for synthesis based on their performance predicted by COSMO-RS and their economic values. Consequently, the physiochemical properties such as density, viscosity, thermal properties, as well as H2S absorptive oxidation performances in those TSILs will be systematically investigated.

Latest technological advances and insights into capture and removal of hydrogen sulfide: a critical review

“…One of the most effective ways of finding the most optimal ILs is by using a predictive model based on computational chemistry such as conductor-like screening model for real solvents (COSMO-RS). Mortazavi-Manesh et al 104 used a COSMO-RS approach 105,106 and the Peng–Robinson equation of states 107 to screen 425 ILs for selective removal of H 2 S over CO 2 . From their findings, cations such as PMG, TMG and N 4111 and anions such as CH 3 SO 4 , NO 3 and BF 4 were suggested as the best IL candidates.…”

Metal chloride anion based ionic liquids: synthesis, characterization and evaluation of performance in hydrogen sulfide oxidative absorption

“…This work is a continuation study of screening potential ILs for direct conversion of H 2 S by Conductor-like Screening Model for Real Solvents (COSMO-RS). 17 COSMO-RS screening was conducted to predict the thermodynamic properties of ILs for H 2 S conversion without requiring any prior experimental data. Based on COSMO-RS prediction, economical and safety reasons, three MCABILs were selected for synthesis from 300 screened.…”

“…Based on COSMO-RS prediction, economical and safety reasons, three MCABILs were selected for synthesis from 300 screened. 17 Various studies have discovered potential Room-Temperature Ionic Liquids (RTILs) application for H 2 S conversion, 18,19 nonetheless, it is discovered that their capacity and solubility for H 2 S are still poor at low pressure. 20–23 Thus, this study was performed using Task Specific Ionic Liquids (TSILs) which is MCABILs that were improved 24,25 and capable of promoting faster H 2 S conversion to sulfur.…”