Experimental and Computational Evaluation of 1,2,4-Triazolium-Based Ionic Liquids for Carbon Dioxide Capture

Author:

Mohammed Sulafa Abdalmageed Saadaldeen1ORCID,Yahya Wan Zaireen Nisa12ORCID,Bustam Mohamad Azmi12ORCID,Kibria Md Golam3

Affiliation:

1. Chemical Engineering Department, Universiti Teknologi PETRONAS, Seri Iskandar 32610, Perak, Malaysia

2. Centre for Research in Ionic Liquid, Universiti Teknologi PETRONAS, Seri Iskandar 32610, Perak, Malaysia

3. Chemical and Petroleum Engineering, University of Calgary, 2500 University Drive NW, Calgary, AB T2N 1N4, Canada

Abstract

Utilization of ionic liquids (ILs) for carbon dioxide (CO2) capture is continuously growing, and further understanding of the factors that influence its solubility (notably for new ILs) is crucial. Herein, CO2 absorption of two 1,2,4-triazolium-based ILs was compared with imidazolium-based Ils of different anions, namely bis(trifluoromethylsulfonyl)imide, tetrafluoroborate, and glycinate. The CO2 absorption capacity was determined using an isochoric saturation method and compared with predicted solubility employing COnductor-like Screening Model for Real Solvents (COSMO-RS). To gain an understanding of the effects of cations and anions of the ILs on the CO2 solubility, the molecular orbitals energy levels were calculated using TURBOMOLE. Triazolium-based ILs exhibit higher absorption capacity when compared to imidazolium-based ILs for the same anions. The results also showed that the anions’ energy levels are more determinant towards solubility than the cations’ energy levels, which can be explained by the higher tendency of CO2 to accept electrons than to donate them.

Funder

Ministry of Higher Education of Malaysia Fundamental Research

Publisher

MDPI AG

Subject

Filtration and Separation,Analytical Chemistry

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