Carbon Dioxide Capture and Gas Separation on B80 Fullerene

Exploring advanced materials for efficient capture and separation of CO2 is important for CO2 reduction and fuel purification. In this study, we have carried out first-principles density functional theory calculations to investigate CO2, N-2, CH4, and H-2 adsorption on the amphoteric regioselective B-80 fullerene. Based on our calculations, we find that CO2 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, CH4, and H-2) and the B-80 adsorbent. The study also provides insight into the reaction mechanism of capture and separation of CO2 using the electron deficient B-80 fullerene.