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

Abstract

The search for novel materials for effective storage and separation of CO₂ molecules is a critical issue for eliminating or lowering this harmful greenhouse gas. In this paper, we investigate the potential application of a porphyrin-like porous fullerene (C₂₄N₂₄) as a promising material for CO₂ storage and separation using thorough density functional theory calculations. The results show that CO₂ is physisorbed on bare C₂₄N₂₄, implying that this material cannot be used for efficient CO₂ storage. Coating C₂₄N₂₄ with Ca atoms, on the other hand, can greatly improve the adsorption strength of CO₂ molecules due to polarization and charge-transfer effects. Furthermore, the average adsorption energy for each of the maximum 24 absorbed CO₂ molecules on the fully decorated Ca₆C₂₄N₂₄ fullerene is −0.40 eV, which fulfills the requirement needed for efficient CO₂ storage (−0.40 to −0.80 eV). The Ca coated C₂₄N₂₄ fullerene also have a strong potential for CO₂ separation from CO₂/H₂, CO₂/CH₄, and CO₂/N₂ mixtures.