DFT studies on the performance of BN nanocage (B12N12) as adsorbent and sensor for fosfomycin

The investigation focused on exploring the potential applications of the BN nanocage (B₁₂N₁₂) as both an adsorbent and a sensor for removing and detecting fosfomycin (FM) using density functional theory computations. In this respect, the interaction of FM with B₁₂N₁₂ was evaluated at 3 different configurations and the most stable one was determined. The results showcased the interaction between FM and B₁₂N₁₂, highlighting the feasibility, exothermic nature, and spontaneity of the interaction, emphasizing the effectiveness of B₁₂N₁₂ as an FM adsorbent. Moreover, the study scrutinized the influence of water as a solvent and different temperatures on the thermodynamic parameters. Interestingly, the results indicated that these factors had negligible impacts on the interactions. Nonetheless, it was noted that the interactions were a bit stronger in vacuum and at lower temperatures. Additionally, the Frontier Molecular Orbital (FMO) analysis exhibited a bandgap of 6.716 eV for B₁₂N₁₂, which increased by approximately 90 % to 13.381 eV upon FM adsorption, indicating a significant reduction in the electrochemical conductivity of BN nanocage during the FM adsorption process, thereby hinting at its potential use as an analytical signal for the electrochemical detection of FM.