Reversible CO₂ storage and efficient separation using Ca decorated porphyrin-like porous C₂₄N₂₄ fullerene: a DFT...

Area of Science:

• Materials Science
• Computational Chemistry
• Environmental Science

Background:

• Rising atmospheric carbon dioxide (CO2) levels necessitate innovative solutions for greenhouse gas mitigation.
• Developing efficient materials for CO2 capture and storage is crucial for environmental protection.

Purpose of the Study:

• To investigate the potential of porphyrin-like porous fullerene (C24N24) for CO2 storage and separation.
• To evaluate the effect of calcium (Ca) atom coating on the CO2 adsorption properties of C24N24.

Main Methods:

• Density Functional Theory (DFT) calculations were employed to model CO2 adsorption on bare and Ca-coated C24N24.
• Adsorption energies and mechanisms were analyzed to assess material performance.

Main Results:

• Bare C24N24 exhibited weak physisorption of CO2, unsuitable for effective storage.
• Coating C24N24 with Ca atoms significantly enhanced CO2 adsorption strength via polarization and charge-transfer.
• The Ca-decorated Ca6C24N24 fullerene achieved an average adsorption energy of -0.40 eV per CO2 molecule, meeting storage requirements.
• Ca-coated C24N24 demonstrated potential for separating CO2 from H2, CH4, and N2 mixtures.

Conclusions:

• Calcium-decorated C24N24 is a promising candidate for efficient CO2 capture and storage.
• This material shows potential for selective CO2 separation in mixed gas streams.
• The findings contribute to the development of advanced materials for climate change mitigation.