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It is widely recognised that capturing and storing CO 2  on porous materials is an efficient approach for lowering the concentration of this greenhouse gas in the atmosphere. The current work investigates the ability of Ca and Al decorated all-boron B 38  fullerene to capture and store CO 2  using dispersion-corrected density functional theory calculations. The results showed that Ca and Al atoms can both firmly attach to the boron atoms in the hexagon cavity of B 38 . This eliminates the clustering issue and may ensure the stability of the decorated B 38  fullerenes. According to the findings, the B 38  fullerene decorated with four Ca or Al atoms may retain up to 16 CO 2  molecules, corresponding to a maximum gravimetric density of about 55 wt%. The adsorption energy per CO 2  in the Ca and Al decorated systems is about −0.70 eV, which is within the range proposed for effective CO 2  storage (−0.40 to −0.80 eV). As a result, Ca and Al decorated B 38  fullerenes are efficient and promising materials for high-capacity CO 2  storage.

Coating all-boron B 38 fullerene with Ca and Al atoms for enhancing CO 2 capture: a DFT study