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

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Abstract

In this work, a series of functionalized phosphonium-based deep eutectic solvents (DESs) were prepared, and the solubility of CO2 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 CO2 in DESs. With the use of the nonrandom two-liquid (NRTL) model, the solubility data for the {CO2 + DESs} system were correlated, and the average relative deviation (ARD%) between the calculated and experimental values was less than 5%. The maximum absorption of CO2 was shown by 1-carboxyethyltributylphosphonium bromide–diethylene glycol ([P4,4,4,2COOH][Br]-DEG), whose mole fraction of CO2 was 0.5335 at 303.15 K and 2500 kPa. At the same time, [P4,4,4,2COOH][Br]-DEG can still maintain high-CO2 absorption performance after five cycles of absorption and desorption, indicating that the DES had good cycle stability. In addition, the interaction energy between CO2 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.

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Data Availability

The data presented in this study are available on request from the corresponding author.

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Funding

We sincerely acknowledge the National Natural Science Foundation of China (No. 22178356, No. 21890763 and No. 22008242), the Clean Combustion and Low-carbon Utilization of Coal, Strategic Priority Research Program of the Chinese Academy of Sciences, Grant No. XDA29030202, the Key-Area Research and Development Program of Guangdong Province (No.2020B0101370002). Sincerely appreciate Prof. Suojiang Zhang (IPE, CAS) for his careful academic guidance and great support.

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Authors and Affiliations

  1. State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing, 100029, China

    Yuanyuan Cui & Lei Shi

  2. Beijing Key Laboratory of Ionic Liquids Clean Process, CAS Key Laboratory of Green Process and Engineering, State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, 100190, China

    Yuanyuan Cui, Xiaokang Wang, Xiaochun Zhang, Songsong Chen, Yifan Liu, Junping Zhang, Li Dong & Xiangping Zhang

Authors
  1. Yuanyuan Cui
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  2. Xiaokang Wang
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  3. Xiaochun Zhang
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  4. Songsong Chen
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  5. Yifan Liu
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  6. Junping Zhang
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  7. Li Dong
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  8. Lei Shi
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  9. Xiangping Zhang
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Contributions

YC: conceptualization, investigation, data curation, methodology, writing—original draft. XW: investigation, supervision, writing—review. XZ: methodology, software. SC: writing—review and editing. YL: writing—review and editing. JZ: writing—review and editing. LS: supervision, writing—review and editing. LD: validation, supervision, funding acquisition, writing—review and editing. XZ: funding acquisition.

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Correspondence to Li Dong or Lei Shi.

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Cui, Y., Wang, X., Zhang, X. et al. Performance and Mechanism Study on Functionalized Phosphonium-Based Deep Eutectic Solvents for CO2 Absorption. Int J Thermophys 44, 98 (2023). https://doi.org/10.1007/s10765-023-03207-0

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