The incorporation of dopants into a material significantly alters its chemical reactivity. To assess these modifications, density functional theory (DFT)-based global descriptors, including chemical potential (µ), overall softness (S), overall hardness (η), and electrophilicity (ω), provide valuable insights . These parameters, computed using the corresponding equations, are summarized in Table . The global chemical potential of the pristine C 60 nanosheet is calculated to be -1.84 eV, lower than the BN doped C 60 nanosheets. To further clarify the impact of BN doping, the maximum hardness principle (where softness is the inverse of hardness) and the minimum electrophilicity principle serve as useful guidelines. It was concluded that BN Doped Systems has a lower hardness and higher softness, making it more reactive than undoped/pure Systems (C 60 ). Thus, the incorporation of dopants enhances the functional versatility of these nanosheets, making them suitable for applications in energy storage devices and biomedical technologies. Furthermore, in Table , the values of µ, η, S and ω are also provided for the CO 2 /H 2 O/N 2 adsorbed sheets based on their HOMO/LUMO gap.