Enhanced sensitivity in bromochlorodifluoromethane detection: a comparative study of B12N12 and B12P12 nanocages

Abstract

This Density Functional Theory (DFT) study, utilizing the B3LYP-D3 functional with a 6-311+ +G(d,p) basis set, explores the efficacy of B₁₂N₁₂ and B₁₂P₁₂ nanocages for detecting Bromochlorodifluoromethane (BCF), a potent greenhouse gas and ozone-depleting substance. Our investigations reveal that both B₁₂P₁₂ and B₁₂N₁₂ nanocages show a notable affinity for BCF. Specifically, B₁₂P₁₂ nanocage demonstrates a stronger interaction with BCF, evidenced by an interaction energy of − 23.89 kJ mol⁻¹ compared to − 20.17 kJ mol⁻¹ for BCF@B₁₂N₁₂. The interaction energy, along with charge transfer and non-covalent interaction (NCI) analyses, confirms the physisorption nature of the BCF adsorption on the nanocages. UV/Vis spectroscopy predicts significant bathochromic shifts upon BCF adsorption, indicating potential for optical sensing. Moreover, BCF adsorption significantly reduces the HOMO-LUMO gap by 43.9% for BCF@B₁₂P₁₂ and by 22.3% for BCF@B₁₂N₁₂, thereby enhancing conductivity. This increased conductivity can be converted to an electrical signal, that correlates with the presence of BCF in the environment, affirming the potential of these nanocages as effective BCF detectors.