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

Abstract

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.

Keywords

• B12N12
• Fosfomycin
• Adsorption
• Density functional theory
• Thermochemistry