Capture of Carbonyl Sulfide by Organic Liquid Mixtures: A Systematic DFT Investigation

Abduesslam M., KAYI H.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, vol.60, no.3, pp.1366-1374, 2021 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 60 Issue: 3
  • Publication Date: 2021
  • Doi Number: 10.1021/acs.iecr.0c04752
  • Journal Name: INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Applied Science & Technology Source, Aqualine, Chemical Abstracts Core, Chimica, Compendex, Computer & Applied Sciences, zbMATH, DIALNET
  • Page Numbers: pp.1366-1374
  • Ankara University Affiliated: Yes

Abstract

Potential use of organic liquid mixtures consisting of amines, 1,5-diazabicyclo[4.3.0]non-5-ene (DBN), 1,8-diazabicyclo [5.4.0]undec-7-ene (DBU), 2-tert-butyl-1,1,3,3-tetramethylguanidine (BTMG), and linear alcohols (methanol, ethanol, 1-propanol, 1-butanol, 1-pentanol, and 1-hexanol) in the capture of carbonyl sulfide is comprehensively and systematically investigated by density functional theory calculations at the omega B97X-D3/6-311+ +G(d,p) level of theory. In total, eighteen different systems as a combination of amines and alcohols are taken into account. A modified single-step, termolecular reaction mechanism among amine, alcohol, and carbonyl sulfide is considered. The findings from structural, thermodynamic, and kinetic analyses indicated that suggested reaction mechanisms for the eighteen different systems being studied are thermodynamically feasible, and the organic liquid mixture of BTMG with methanol yields the lowest energy barrier and the highest reaction rate constant in the capture of carbonyl sulfide.