首页|Carbon dioxide storage and separation using all-boron B(38 )fullerene: DFT calculations
Carbon dioxide storage and separation using all-boron B(38 )fullerene: DFT calculations
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NSTL
Elsevier
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.
NSTL
Elsevier
