| Autor: |
Ahsan A; Department of Chemistry, COMSATS University Abbottabad Campus KPK 22060 Pakistan khurshid@cuiatd.edu.pk +92-992-383591., Lakhani A; Department of Biomedical and Health Sciences, Calumet College of St. Joseph Whiting Indiana 46394 USA., Ashraf MU; Institute for Applied Physics, Department of Physics, University of Science and Technology Beijing Beijing 100083 China., Yar M; Department of Chemistry, COMSATS University Abbottabad Campus KPK 22060 Pakistan khurshid@cuiatd.edu.pk +92-992-383591.; Department of Chemistry, Cholistan University of Veterinary and Animal Sciences Bahawalpur Punjab 63100 Pakistan., Sarfaraz S; Department of Chemistry, COMSATS University Abbottabad Campus KPK 22060 Pakistan khurshid@cuiatd.edu.pk +92-992-383591., Ayub K; Department of Chemistry, COMSATS University Abbottabad Campus KPK 22060 Pakistan khurshid@cuiatd.edu.pk +92-992-383591. |
| Jazyk: |
angličtina |
| Zdroj: |
RSC advances [RSC Adv] 2024 Oct 08; Vol. 14 (43), pp. 31837-31849. Date of Electronic Publication: 2024 Oct 08 (Print Publication: 2024). |
| DOI: |
10.1039/d4ra03394a |
| Abstrakt: |
In the current study, CO 2 capturing ability of encapsulated ionic liquids (ENILs) i.e. , tetramethylammonium chloride (TMACl), 1,3-dimethylimidazolium chloride (MIMCl), and methylpyridinium hexafluorophosphate (MPHP) encapsulated in self assembled belt[14]pyridine (BP) has been studied. The results show that strong van der Waals forces are involved in capturing of CO 2 by these encapsulated ionic liquids. Strong attractive forces arise from synergistic effect of ionic liquid (encapsulated) and atoms of belt. The interaction energies ( E int ) ranging from -12.54 to -18.64 kcal mol -1 reveal the capturing of CO 2 by these systems as thermodynamically feasible process. The type and strength of interactions between CO 2 and encapsulated ionic liquids is studied through QTAIM and NCI analyses. NCI analysis clearly shows that capturing of CO 2 is assisted by van der Waals forces between CO 2 and encapsulated ionic liquid complexes. The same feature is confirmed through QTAIM analysis as well. Natural bond orbital (NBO) analysis' results show the charge transfer between the fragments (encapsulated ionic liquids and CO 2 ) which is validated further through electron density differences (EDD) analysis. Overall, transfer of charge towards CO 2 from encapsulated ionic liquids is proved through the charge accumulation over CO 2 ( i.e. , blue isosurfaces on CO 2 molecules) through EDD analysis. The FMO analyses show the decrease in H-L gaps of encapsulated ionic liquids after CO 2 capturing. The successful charge transfer and reduction in H-L gap indicate better interaction in the designed systems thus revealing these systems as a potential candidates for CO 2 capturing. Overall, the best results for CO 2 capture i.e. , the highest interaction energy, the lowest H-L gap, and the strongest forces of interactions are shown by methylpyridinium hexafluorophosphate (MPHP) encapsulated belt[14]pyridine (BP-MPHP) system. This is due to the larger anion of methylpyridinium hexafluorophosphate as compared to the other two encapsulated ionic liquids with Cl - as anion which enables it to develop strong interactions with CO 2 . The designed belt[14]pyridine based encapsulated ionic liquid systems are promising prospects with better CO 2 capture performance and represent a new entrant in the CO 2 capturing systems.
Competing Interests: There are no conflicts to declare.
(This journal is © The Royal Society of Chemistry.) |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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