4.6 Article

Ca coated B40 fullerene: A promising material for CO2 storage and separation

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CHEMICAL PHYSICS LETTERS
卷 781, 期 -, 页码 -

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ELSEVIER
DOI: 10.1016/j.cplett.2021.138991

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CO2 storage; B-40; Adsorption; DFT; Separation

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Density functional theory calculations were used to investigate the adsorption behavior of Ca coated B-40 fullerene towards CO2 molecules. It was found that Ca atoms are unlikely to form clusters on B-40, and each Ca atom can adsorb four CO2 molecules with an average adsorption energy of -0.54 eV. Additionally, Ca coated B-40 exhibits high selectivity for CO2 from various gas mixtures.
Density functional theory calculations were used to investigate the adsorption behavior of Ca coated B-40 fullerene toward CO2 molecules. It was found that Ca atoms are unlikely to form clusters on B-40. CO2 molecules can be effectively adsorbed on the Ca coated B-40, as evidenced by large negative adsorption energies and significant charge transfer effects. Each Ca atom on B-40 may adsorb four CO2, with an average adsorption energy of -0.54 eV which falls within the range proposed for an ideal CO2 adsorbent. Furthermore, Ca coated B-40 exhibits high selectivity for CO2 from CO2/N-2, CO2/H-2, and CO2/CH4 gas mixtures.

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