Coating all-boron B₃₈ fullerene with Ca and Al atoms for enhancing CO₂ capture: a DFT study

Abstract

It is widely recognised that capturing and storing CO₂ 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 B₃₈ fullerene to capture and store CO₂ 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 B₃₈. This eliminates the clustering issue and may ensure the stability of the decorated B₃₈ fullerenes. According to the findings, the B₃₈ fullerene decorated with four Ca or Al atoms may retain up to 16 CO₂ molecules, corresponding to a maximum gravimetric density of about 55 wt%. The adsorption energy per CO₂ in the Ca and Al decorated systems is about −0.70 eV, which is within the range proposed for effective CO₂ storage (−0.40 to −0.80 eV). As a result, Ca and Al decorated B₃₈ fullerenes are efficient and promising materials for high-capacity CO₂ storage.

GRAPHICAL ABSTRACT

KEYWORDS:

• Fullerene
• B₃₈
• CO₂ capture
• storage
• decoration

Disclosure statement

No potential conflict of interest was reported by the author(s).