Performance and Mechanism Study on Functionalized Phosphonium-Based Deep Eutectic Solvents for CO2 Absorption

In this work, a series of functionalized phosphonium-based deep eutectic solvents (DESs) were prepared, and the solubility of CO 2 in DESs was determined at temperatures from 303.15 K to 333.15 K and pressures from 200 to 2500 kPa. The experimental results show that the addition of carboxyl, hydroxy...

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Bibliographic Details
Published in:International journal of thermophysics 2023-07, Vol.44 (7), Article 98
Main Authors: Cui, Yuanyuan, Wang, Xiaokang, Zhang, Xiaochun, Chen, Songsong, Liu, Yifan, Zhang, Junping, Dong, Li, Shi, Lei, Zhang, Xiangping
Format: Article
Language:English
Subjects:
Absorption
Carbon dioxide
Chemical bonds
Classical Mechanics
Condensed Matter Physics
Density functional theory
Functional groups
Geophysics
Industrial Chemistry/Chemical Engineering
Ionic liquids
Ions
Physical Chemistry
Physics
Physics and Astronomy
Solubility
Solvents
Thermodynamics
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Summary:In this work, a series of functionalized phosphonium-based deep eutectic solvents (DESs) were prepared, and the solubility of CO 2 in DESs was determined at temperatures from 303.15 K to 333.15 K and pressures from 200 to 2500 kPa. The experimental results show that the addition of carboxyl, hydroxyl, or amino functional groups to the alkyl chain of phosphonium-based ionic liquid (IL) can improve the solubility of CO 2 in DESs. With the use of the nonrandom two-liquid (NRTL) model, the solubility data for the {CO 2  + DESs} system were correlated, and the average relative deviation (ARD%) between the calculated and experimental values was less than 5%. The maximum absorption of CO 2 was shown by 1-carboxyethyltributylphosphonium bromide–diethylene glycol ([P 4,4,4,2 COOH][Br]-DEG), whose mole fraction of CO 2 was 0.5335 at 303.15 K and 2500 kPa. At the same time, [P 4,4,4,2 COOH][Br]-DEG can still maintain high-CO 2 absorption performance after five cycles of absorption and desorption, indicating that the DES had good cycle stability. In addition, the interaction energy between CO 2 and four DESs was determined by density functional theory (DFT), and the chemical bond and weak interaction were revealed by interaction region indicator (IRI), to clarify the absorption mechanism.
ISSN:0195-928X
1572-9567
DOI:10.1007/s10765-023-03207-0