In Equation , the E sheet and E molecule are the energies of the sheet and isolated CO 2 /H 2 O/N 2 molecule whereas E sheet+molecule are energy of the molecule adsorbed sheet. Table shows the adsorption energy of the studied molecules. It was found that CO 2 and N 2 show weak interaction within the range of -0.05 to -0.1 eV with all the sheets, whereas the H 2 O molecule shows To strengthen the results on the strong interaction of the H 2 O over various BN doped sheets, an in-depth analysis of Bader charge distribution calculations was performed. The interaction of CO 2 , H 2 O, and N 2 molecules with C 60 and BN-doped C 60 sheets can be better understood through differential charge density (∆ρ) analysis, which provides insight into charge redistribution upon adsorption. The differential charge density, defined as the charge density of the adsorbed system relative to the sum of the individual charge densities of the C 60 (or BN-doped C 60 ) sheet and the adsorbed molecule, can be expressed as: . Overall, the BN-doped C 60 nanosheets exhibit stronger interactions with these gas molecules due to localized charge accumulation and depletion around dopant sites, making them promising candidates for gas capture and sensing applications.