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

Separations

article

Sulafa Abdalmageed Saadaldeen Mohammed¹  Wan Zaireen Nisa Yahya¹  Mohamad Azmi Bustam¹  Golam Kibria³ 

[1] Chemical Engineering Department, Universiti Teknologi PETRONAS;Centre for Research in Ionic Liquid, Universiti Teknologi PETRONAS;Chemical and Petroleum Engineering, University of Calgary, 2500 University Drive NW

关键词: triazolium;    CO2 capture;    ionic liquids;    molecular interaction;    COSMO-RS;   

DOI  :  10.3390/separations10030192

学科分类：社会科学、人文和艺术（综合）

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY