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CO2 capturing by self-assembled belt[14]pyridine encapsulated ionic liquid complexes: a DFT study.

Annum Ahsan1, Ahmed Lakhani2, Muhammad Umair Ashraf3

  • 1Department of Chemistry, COMSATS University Abbottabad Campus KPK 22060 Pakistan khurshid@cuiatd.edu.pk +92-992-383591.

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Encapsulated ionic liquids (ENILs) in belt[14]pyridine show strong van der Waals forces for CO2 capture. Methylpyridinium hexafluorophosphate (MPHP) encapsulated ENILs exhibit the best CO2 absorption performance due to favorable interactions.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Environmental Science

Background:

  • Developing efficient CO2 capture technologies is crucial for mitigating climate change.
  • Ionic liquids (ILs) and their encapsulated forms (ENILs) are promising materials for gas separation.
  • Self-assembled pyridine-based structures offer unique platforms for material design.

Purpose of the Study:

  • To investigate the CO2 capturing ability of tetramethylammonium chloride (TMACl), 1,3-dimethylimidazolium chloride (MIMCl), and methylpyridinium hexafluorophosphate (MPHP) encapsulated in belt[14]pyridine (BP).
  • To elucidate the interaction mechanisms, including van der Waals forces and charge transfer, governing CO2 adsorption.
  • To evaluate the thermodynamic feasibility and performance of these ENIL systems for CO2 capture.

Main Methods:

  • Computational modeling including Quantum Theory of Atoms in Molecules (QTAIM) and Non-covalent Interaction (NCI) analyses.
  • Natural Bond Orbital (NBO) analysis and Electron Density Difference (EDD) analysis to study charge transfer.
  • Frontier Molecular Orbital (FMO) analysis to determine changes in Highest Lowest (H-L) energy gaps.

Main Results:

  • Encapsulated ionic liquids exhibit strong van der Waals forces and synergistic effects with the pyridine scaffold for CO2 capture.
  • Interaction energies (Eint) ranging from -12.54 to -18.64 kcal mol-1 indicate a thermodynamically feasible CO2 capture process.
  • Methylpyridinium hexafluorophosphate (MPHP) encapsulated in BP (BP-MPHP) showed the highest interaction energy and lowest H-L gap, signifying superior CO2 capture performance.

Conclusions:

  • The designed belt[14]pyridine based ENIL systems are effective for CO2 capture, driven by van der Waals forces and charge transfer.
  • The BP-MPHP system demonstrates significant potential as an advanced material for efficient CO2 capture applications.
  • These findings contribute to the development of novel materials for carbon capture technologies.