A Density Functional Theory Outlook on Chloramphenicol Adsorption on the Surfaces of Pristine and Al-Doped BN Nanoclusters (B12N12 and AlB11N12)

This study investigated the effectiveness of pristine and Al-doped boron nitride nanoclusters as adsorbents and sensors for removing and detecting chloramphenicol using density functional theory (DFT) methods. The results indicated that while chloramphenicol interaction with B₁₂N₁₂ nanocages is experimentally feasible, the interactions have a strong, irreversible chemisorption nature. In the case of AlB₁₁N₁₂, the interactions have a reversible and physisorption nature. The thermodynamic analysis revealed that adsorption on both nanoclusters is exothermic and spontaneous, as evidenced by the negative values of ∆H_ad and ∆G_ad. Temperature and solvent effects were also assessed, showing that adsorption is more effective at lower temperatures and in the absence of water, i.e., in the gas phase. Regarding electronic properties, the pristine B₁₂N₁₂ nanocage exhibited a 73% reduction in its bandgap, decreasing from 6.664 to 1.785 eV upon interaction with chloramphenicol. Conversely, the AlB₁₁N₁₂ nanocage experienced a substantial 75% bandgap variation, declining from 4.222 to 1.020 eV. These findings suggest that Al-doped nanoclusters not only exhibit superior adsorption efficiency for chloramphenicol removal but also demonstrate enhanced suitability as sensing materials for electrochemical detection of chloramphenicol.