Carbon Dioxide Capture and Gas Separation on B 80 Fullerene

Exploring advanced materials for efficient capture and separation of CO 2 is important for CO 2 reduction and fuel purification. In this study, we have carried out first-principles density functional theory calculations to investigate CO 2, N 2, CH 4, and H 2 adsorption on the amphoteric regioselective B 80 fullerene. Based on our calculations, we find that CO 2 molecules form strong interactions with the basic sites of the B 80 by Lewis acid–base interactions, while there are only weak bindings between the other three gases (N 2, CH 4, and H 2 ) and the B 80 adsorbent. The study also provides insight into the reaction mechanism of capture and separation of CO 2 using the electron deficient B 80 fullerene.