CO2 capture and storage on active porous materials have been widely proposed in recent years as an efficient solution to adverse effects of this greenhouse gas. However, finding suitable materials capable of capturing CO2 under normal conditions remains a significant issue. In this study, density functional theory calculations are used to examine Sc decorated boron-rich C60 fullerene (Sc@C48B12) as a potential material for CO2 storage and separation. While CO2 is physisorbed on the C60 or C48B12, it can be captured effectively by the Sc@C48B12 due to charge-transfer and polarization effects. Each Sc in Sc@C48B12 may store up to four CO2, resulting the adsorption of totally 24 CO2 which corresponds to a gravimetric density of 52%. Moreover, the adsorption of the CO2 onto the Sc@C48B12 is found to be reversible at ambient temperature. Sc@C48B12 can be also used as an efficient material for CO2 separation from CO2/H2, CO2/CH4, and CO2/N2 mixtures.
