eprintid: 16389
rev_number: 2
eprint_status: archive
userid: 1
dir: disk0/00/01/63/89
datestamp: 2023-12-19 03:22:55
lastmod: 2023-12-19 03:22:55
status_changed: 2023-12-19 03:06:09
type: article
metadata_visibility: show
creators_name: Mutalib, N.F.A.
creators_name: Bustam, M.A.
creators_name: Wirzal, M.D.H.
creators_name: Idris, A.
title: A Prediction for the Conversion Performance of H2S to Elemental Sulfur in an Ionic-Liquid-Incorporated Transition Metal Using COSMO-RS
ispublished: pub
note: cited By 0
abstract: In the present study, the 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 the establishment of a correlation between the conversion performance and solubility of H2S in ionic liquids (ILs). All molecules involved were optimized at the DFT/TZVP/M06 computational level and imported on the COSMOtherm program at equimolar conditions. For validation purposes, the solubility of ILs was predicted at 1 bar pressure. Simple regression analysis was used to establish a relationship between the solubility and conversion performance of H2S. The results indicate that the solubility prediction of ILs is accurate (R2 = 93.40) with a p-value of 0.0000000777. Additionally, the conversion performance is generally found to be dependent on the solubility value. Furthermore, 1-butyl-3-methylimidazolium chloride bmimCl was chosen as the base IL for incorporating the transition metal, owing to its solubility and selectivity to H2S. The solubility trend of ILTMs is found to follow the following order: bmimNiCl3 > bmimFeCl4 > bmimCoCl3 > bmimCuCl3. According to the viscosity measurements of ILTMs, bmimNiCl3 and bmimFeCl4 exhibited the highest and lowest viscosity values, respectively. Therefore, bmimFeCl4 is a promising ILTM owing to its higher solubility and low viscosity for the application studied. © 2022 by the authors.
date: 2022
publisher: MDPI
official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85138716863&doi=10.3390%2fchemistry4030058&partnerID=40&md5=1a7b65e02cea2cd848ad4494f3308ba5
id_number: 10.3390/chemistry4030058
full_text_status: none
publication: Chemistry (Switzerland)
volume: 4
number: 3
pagerange: 811-826
refereed: TRUE
issn: 26248549
citation:   Mutalib, N.F.A. and Bustam, M.A. and Wirzal, M.D.H. and Idris, A.  (2022) A Prediction for the Conversion Performance of H2S to Elemental Sulfur in an Ionic-Liquid-Incorporated Transition Metal Using COSMO-RS.  Chemistry (Switzerland), 4 (3).  pp. 811-826.  ISSN 26248549