Modelling CO2 adsorption and separation on experimentally-realized B40 fullerene

[Display omitted] •Investigate the adsorption of CO2 on newly experimentally realized B40 fullerene.•Enhance the CO2 capture properties of B40 by introduction of an extra electron or encapsulating Li atom to enhance.•Li@B40 is a potential solid sorbent for CO2 capture and separation. Searching for efficient solid sorbents for CO2 adsorption and separation is important for developing emergent carbon reduction and natural gas purification technology. This work, for the first time, has investigated the adsorption of CO2 on newly experimentally realized cage-like B40 fullerene (Zhai et al., 2014) based on density functional theory calculations. We find that the adsorption of CO2 on B40 fullerene involves a relatively large energy barrier (1.21eV), however this can be greatly decreased to 0.35eV by introducing an extra electron. A practical way to realize negatively charged B40 fullerene is then proposed by encapsulating a Li atom into the B40 fullerene (Li@B40). Li@B40 is found to be highly stable and can significantly enhance both the thermodynamics and kinetics of CO2 adsorption, while the adsorptions of N2, CH4 and H2 on the Li@B40 fullerene remain weak in comparison. Since B40 fullerene has been successfully synthesized in a most recent experiment, our results highlight a new promising material for CO2 capture and separation for future experimental validation.