Carbon dioxide storage and separation using all-boron B38 fullerene: DFT calculations

The adsorption behavior of CO2 molecules on B-38 fullerene is investigated using density functional theory calculations. It is found that CO2 molecules act as a Lewis acid and are chemisorbed on the B-B bond surrounding the hexagon holes of B-38. The stability of the CO2 adsorbed structures is assessed at different temperatures and pressures. Under P-0 = 0.1 Mpa, the CO2 adsorption capacity of B-38 is 17.04 and 2.43 mol/kg(B-38) at T = 200 and 300 K, respectively. The larger adsorption energy of CO2 compared to H-2, N-2, and CH4 molecules suggests that B-38 fullerene might be used to separate CO2 from gas mixtures.

Automated summary

The adsorption behavior of CO2 molecules on B-38 fullerene is analyzed using density functional theory calculations. It is observed that CO2 molecules chemisorb on the B-B bond surrounding the hexagon holes of B-38 and act as a Lewis acid. The study suggests that B-38 fullerene may be utilized for CO2 separation from gas mixtures based on its higher adsorption energy compared to other molecules.