B3O3 monolayer: an emerging 2D material for CO2 capture

Abstract

In the current investigation, the CO₂ capture capacity of the fabricated B₃O₃ monolayer was assessed via a periodic DFT study. The present study results show that pristine B₃O₃ nanosheets can take up five CO₂ molecules with a CO₂ capture capacity of 57.76 wt%. The average adsorption energy of adsorbed CO₂ on the studied adsorbent falls in the range from −0.248 to −0.429 eV/CO₂. The calculated CO₂ capture capacity of the desired B₃O₃ monolayer in the present study is high; therefore, it can be recognized as an emerging material for efficient CO₂ capture.