BN Nanocage as Sensor and Adsorbent for Ochratoxin A: DFT Simulations

The study diligently explored the potential uses of the BN nanocage (B₁₂N₁₂) as an adsorbent and sensor for Ochratoxin A (OA) through density functional theory calculations. This research assessed the interaction between OA and B₁₂N₁₂ across two configurations to identify the most stable arrangement. The study revealed notable interactions that underscored the practicality, exothermic nature, and spontaneity of these processes, thereby confirming the effectiveness of B₁₂N₁₂ as an adsorbent for OA. Additionally, the research assessed how using water as a solvent and varying temperatures influenced the thermodynamic parameters, finding that these factors had a minimal effect on the reactions. However, it was noted that the interactions were slightly more significant in a vacuum and at lower temperatures. The Frontier Molecular Orbital (FMO) analysis showed that B₁₂N₁₂ initially has a bandgap of 14.98 eV, which significantly reduces by roughly 53% to 7.030 eV upon the adsorption of OA. This notable decrease in electrochemical conductivity during OA adsorption suggests that the BN nanocage could be effectively utilized as an analytical signal in the electrochemical detection of OA.