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 av

SUBMITTER: Esrafili MD 

PROVIDER: S-EPMC9042344 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature