Potassium carbonate-based ternary transition temperature mixture (deep eutectic analogues) for CO<sub>2</sub> absorption: Characterizations and DFT analysis

doi:10.1007/s11783-021-1500-9

Front. Environ. Sci. Eng.

2022, Vol. 16

Issue (7) : 92 https://doi.org/10.1007/s11783-021-1500-9

RESEARCH ARTICLE

Potassium carbonate-based ternary transition temperature mixture (deep eutectic analogues) for CO₂ absorption: Characterizations and DFT analysis

Hosein Ghaedi¹, Payam Kalhor², Ming Zhao¹(

), Peter T. Clough³, Edward J. Anthony³, Paul S. Fennell⁴

¹. School of Environment, Tsinghua University, Beijing 100084, China
². Department of Chemistry, Tsinghua University, Beijing 100084, China
³. Energy and Power Theme, Cranfield University, Cranfield, Bedfordshire, MK43 0AL, UK
⁴. Department of Chemical Engineering, Imperial College London, South Kensington, London, SW7 2AZ, UK

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Abstract

•Addition of hindered amine increased thermal stability and viscosity of TTTM.

•Addition of hindered amine improved the CO₂absorption performance of TTTM.

•Good the CO₂ absorption of recycled solvents after two regenerations.

•Important role of amine group in CO₂ absorption of TTTM confirmed by DFT analysis.

Is it possible to improve CO₂ solubility in potassium carbonate (K₂CO₃)-based transition temperature mixtures (TTMs)? To assess this possibility, a ternary transition-temperature mixture (TTTM) was prepared by using a hindered amine, 2-amino-2-methyl-1,3-propanediol (AMPD). Fourier transform infrared spectroscopy (FT-IR) was employed to detect the functional groups including hydroxyl, amine, carbonate ion, and aliphatic functional groups in the prepared solvents. From thermogravimetric analysis (TGA), it was found that the addition of AMPD to the binary mixture can increase the thermal stability of TTTM. The viscosity findings showed that TTTM has a higher viscosity than TTM while their difference was decreased by increasing temperature. In addition, Eyring’s absolute rate theory was used to compute the activation parameters (ΔG*, ΔH*, and ΔS*). The CO₂ solubility in liquids was measured at a temperature of 303.15 K and pressures up to 1.8 MPa. The results disclosed that the CO₂ solubility of TTTM was improved by the addition of AMPD. At the pressure of about 1.8 MPa, the CO₂ mole fractions of TTM and TTTM were 0.1697 and 0.2022, respectively. To confirm the experimental data, density functional theory (DFT) was employed. From the DFT analysis, it was found that the TTTM+ CO₂ system has higher interaction energy (|ΔE |) than the TTM+ CO₂ system indicating the higher CO₂ affinity of the former system. This study might help scientists to better understand and to improve CO₂ solubility in these types of solvents by choosing a suitable amine as HBD and finding the best combination of HBA and HBD.

Keywords Ternary transition-temperature mixture FT-IR and thermal stability analysis Viscosity and correlation study Eyring’s absolute rate theory CO₂ solubility Density functional theory (DFT).

Corresponding Author(s): Ming Zhao

Issue Date: 25 November 2021

Cite this article:

Hosein Ghaedi,Payam Kalhor,Ming Zhao, et al. Potassium carbonate-based ternary transition temperature mixture (deep eutectic analogues) for CO₂ absorption: Characterizations and DFT analysis[J]. Front. Environ. Sci. Eng., 2022, 16(7): 92.

URL:

https://academic.hep.com.cn/fese/EN/10.1007/s11783-021-1500-9
https://academic.hep.com.cn/fese/EN/Y2022/V16/I7/92

Tab.1 Description of materials used for the synthesis of TTM and TTTM.

Tab.2 The details of prepared TTM and TTTM

Fig.1 The spectrum of TTM.

Fig.2 The spectrum of TTTM.

Fig.3 (a) TGA curves for pure components and (b) TGA-DTA curves of prepared solvents from 300 K to 800 K at the heating rate of 10 K/min under Helium atmosphere with a flow rate of 100 mL/min. The black solid and dashed lines represent the TGA and DTA curves of TTM, respectively. The blue solid and dotted lines represent the TGA and DTA curves of TTTM, respectively.

Fig.4 Experimental viscosity (η) of pure EG, TTM, and TTTM at several temperatures. The solid lines show the viscosity data obtained by Eq. (1).

Fig.5 The E values of TTM and TTTM as a function of T obtained from Eq. (2).

Tab.3 The ΔG^* (J/mol) values solvents at the studied temperatures

Tab.4 The ΔH^* and ΔS^*of solvents

Tab.5 CO₂ solubility in fresh and recycled TTM and TTM at the temperature of 303.15 K

Fig.6 CO₂ solubility in TTTM compared to that in ILs at 303.15 K. Symbols are: (♦) TTTM in this work; (#) [THTDP][NTf₂] (Carvalho et al., 2010); (?) [C₆mim][BF₄] (Shokouhi et al., 2010); (–) [C₆mim][OTf] (Jalili et al., 2010b); ( + ) [C₆mim][PF₆] (Jalili et al., 2010b); (*) [C₈mim][PF₆] (Safavi et al., 2013); (?) [C₂mim][EtSO₄] (Jalili et al., 2010a), and (◊) [C₈mim][NTf₂] (Jalili et al., 2012).

Solvent	T (K)	P^E (MPa)	$x C O 2$	Ref.
DES
Choline chloride /Urea (1:2.5)	313–333	1.06–12.55	0.032–0.203	Li et al., 2008
Choline chloride Ethanol amine (1:6)	298	1.0	0.11	Ali et al., 2014
Choline chloride /Diethanol amine (1:6)	298	1.0	0.0925	Ali et al., 2014
Choline chloride /Triethylene Glycol (1:6)	298	1.0	0.0419	Ali et al., 2014
Choline chloride /Glycerol (1:3)	298	1.0	0.0454	Ali et al., 2014
Methyltriphenylphosphonium Bromide/ Ethanol amine (1:6)	298	1.0	0.1441	Ali et al., 2014
Tetrabutylammonium Bromide/ Diethanol Amin (1:6)	298	1.0	0.0830	Ali et al., 2014
TTM
Choline chloride /Latic acid (1:2)	303–348	0.83–9.38	0.248–0.0995	Francisco et al., 2013
Tetramethylammonium chloride/ Latic acid (1:2)	308	0.8–2.0	0.025–0.059	Zubeir et al., 2014
Tetraethylammoniumchloride/ Latic acid (1:2)	308	0.8–2.0	0.031–0.073	Zubeir et al., 2014
Tetrabutylammonium chloride/ Latic acid (1:2)	308	0.8–2.0	0.053–0.127	Zubeir et al., 2014
K₂CO₃/EG (1:10): TTM	303	1.080–1.794	0.1013–0.1697	This work
K₂CO₃/EG/AMPD (1:10:1): TTTM	303	1.010–1.780	0.1203–0.2022	This work

Tab.6 The CO₂ solubility comparison between solvents in this work and TTMs/DESs in literature.

Fig.7 Optimized structures of (a) TTM (І), (b) TTM (І)+CO₂, (c) TTTM (І), (d) TTTM (І)+CO₂at the B3LYP/6-31+G (d, p) level. Atom color code: (gray) carbon, (light gray) hydrogen, (red) oxygen, (purple) potassium, and (blue) nitrogen.

Tab.7 Absolute interaction energy (|ΔE|) of systems with or without CO₂

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