Insight into CO2/CH4 separation by ionic liquids confined in MXene membrane from molecular level
Composite membranes incorporating ionic liquids (ILs) within MXene demonstrate promising potential for CO2 separation. However, studies on the separation of CO2/CH4 using MXene-confined ILs membranes are limited, especially in terms of understanding the mechanisms at the molecular level. In this wor...
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Elsevier
2024-12-01
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| Series: | Carbon Capture Science & Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2772656824000915 |
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| author | Xiaochun Zhang Peng Xu Yunhan Kong Yiming Liu Xiangping Zhang |
| author_facet | Xiaochun Zhang Peng Xu Yunhan Kong Yiming Liu Xiangping Zhang |
| author_sort | Xiaochun Zhang |
| collection | DOAJ |
| description | Composite membranes incorporating ionic liquids (ILs) within MXene demonstrate promising potential for CO2 separation. However, studies on the separation of CO2/CH4 using MXene-confined ILs membranes are limited, especially in terms of understanding the mechanisms at the molecular level. In this work, the system of CO2/CH4 in MXene-confined ILs membranes was studied by molecular dynamic simulations. The number density results reveal that MXene stratifies the ILs between the layers, with higher concentrations of ILs near MXene and lower concentrations in the middle layer. Notably, MXene has a greater impact on cations distribution compared to anions. As the layer spacing of MXene expands from 1.5 to 3 nm, the interaction between MXene and IL weakens, while that between the cations and anions strengthens. The confined ILs enhance gas solubility capability but impede gas diffusion. CO2 is distributed closer to anions, while CH4 tends to be closer to cations, with the distance between CH4 and cations decreasing as the layer spacing increases. Additionally, with the increase of layer distance, the proportion of confined ILs gradually decreases, and the gas diffusion coefficient gradually increases. Furthermore, compared to 1-Ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF4]) and 1-Ethyl-3-methylimidazolium hexafluorophosphate ([EMIM][PF6]), MXene-confined 1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][TF2N]) is identified as the most effective for CO2/CH4 separation, owing to its superior CO2 solubility and highest diffusion selectivity. |
| format | Article |
| id | doaj-art-db70fbfb8dec4fb69aefbdf623a9b65c |
| institution | Kabale University |
| issn | 2772-6568 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Carbon Capture Science & Technology |
| spelling | doaj-art-db70fbfb8dec4fb69aefbdf623a9b65c2024-12-11T05:58:44ZengElsevierCarbon Capture Science & Technology2772-65682024-12-0113100279Insight into CO2/CH4 separation by ionic liquids confined in MXene membrane from molecular levelXiaochun Zhang0Peng Xu1Yunhan Kong2Yiming Liu3Xiangping Zhang4Beijing Key Laboratory of Ionic Liquids Clean Process, CAS Key Laboratory of Green Process and Engineering, State Key Laboratory of Mesoscience and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, 100190, PR China; Key Laboratory of Smart Manufacturing in Energy Chemical Process, Ministry of Education, East China University of Science and Technology, Shanghai, 200237, PR China; Corresponding authors.State Key Laboratory of Organic-Inorganic Composites, College of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, PR ChinaBeijing Key Laboratory of Ionic Liquids Clean Process, CAS Key Laboratory of Green Process and Engineering, State Key Laboratory of Mesoscience and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, 100190, PR China; Shenyang University of Chemical Technology, Liaoning, 110142, PR ChinaBeijing Key Laboratory of Ionic Liquids Clean Process, CAS Key Laboratory of Green Process and Engineering, State Key Laboratory of Mesoscience and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, 100190, PR ChinaBeijing Key Laboratory of Ionic Liquids Clean Process, CAS Key Laboratory of Green Process and Engineering, State Key Laboratory of Mesoscience and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, 100190, PR China; College of Chemical Engineering and Environment, China University of Petroleum, Beijing, 102249, PR China; Corresponding authors.Composite membranes incorporating ionic liquids (ILs) within MXene demonstrate promising potential for CO2 separation. However, studies on the separation of CO2/CH4 using MXene-confined ILs membranes are limited, especially in terms of understanding the mechanisms at the molecular level. In this work, the system of CO2/CH4 in MXene-confined ILs membranes was studied by molecular dynamic simulations. The number density results reveal that MXene stratifies the ILs between the layers, with higher concentrations of ILs near MXene and lower concentrations in the middle layer. Notably, MXene has a greater impact on cations distribution compared to anions. As the layer spacing of MXene expands from 1.5 to 3 nm, the interaction between MXene and IL weakens, while that between the cations and anions strengthens. The confined ILs enhance gas solubility capability but impede gas diffusion. CO2 is distributed closer to anions, while CH4 tends to be closer to cations, with the distance between CH4 and cations decreasing as the layer spacing increases. Additionally, with the increase of layer distance, the proportion of confined ILs gradually decreases, and the gas diffusion coefficient gradually increases. Furthermore, compared to 1-Ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF4]) and 1-Ethyl-3-methylimidazolium hexafluorophosphate ([EMIM][PF6]), MXene-confined 1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][TF2N]) is identified as the most effective for CO2/CH4 separation, owing to its superior CO2 solubility and highest diffusion selectivity.http://www.sciencedirect.com/science/article/pii/S2772656824000915Ionic liquidsMXeneCO2/CH4 separationmembrane |
| spellingShingle | Xiaochun Zhang Peng Xu Yunhan Kong Yiming Liu Xiangping Zhang Insight into CO2/CH4 separation by ionic liquids confined in MXene membrane from molecular level Carbon Capture Science & Technology Ionic liquids MXene CO2/CH4 separation membrane |
| title | Insight into CO2/CH4 separation by ionic liquids confined in MXene membrane from molecular level |
| title_full | Insight into CO2/CH4 separation by ionic liquids confined in MXene membrane from molecular level |
| title_fullStr | Insight into CO2/CH4 separation by ionic liquids confined in MXene membrane from molecular level |
| title_full_unstemmed | Insight into CO2/CH4 separation by ionic liquids confined in MXene membrane from molecular level |
| title_short | Insight into CO2/CH4 separation by ionic liquids confined in MXene membrane from molecular level |
| title_sort | insight into co2 ch4 separation by ionic liquids confined in mxene membrane from molecular level |
| topic | Ionic liquids MXene CO2/CH4 separation membrane |
| url | http://www.sciencedirect.com/science/article/pii/S2772656824000915 |
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