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

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.