Investigating the capabilities of pristine and aluminium-doped BN nanoclusters (B۱۲N۱۲ and AlB۱۱N۱۲) as sensors and adsorbents for ethylparaben detection and removal using the DFT approach

This research analyzed the efficiency of pristine and aluminium-doped nanocages as adsorbents and sensors for ethylparaben (EP) removal and detection using density functional theory (DFT) methods. The findings revealed that EP interactions with both B۱۲N۱۲ and AlB۱۱N۱۲ nanostructures are experimentally feasible. For B۱۲N۱۲, high Kth values indicated interactions that are non-equilibrium, irreversible, and bidirectional, whereas AlB۱۱N۱۲ exhibited low Kth values, signifying reversible, equilibrium-based, and bidirectional interactions. Regarding electronic properties, the bandgap of B۱۲N۱۲ decreased by ۱۳%, from ۶.۶۶۴ eV to ۵.۷۶۱ eV, while AlB۱۱N۱۲ showed a significant bandgap decrease of ۳۰%, from ۴.۲۲۰ eV to ۲.۸۸۹ eV. Overall, the theoretical results suggest that the pristine nanocage is better suited for EP removal due to its adsorption efficiency. In contrast, the Al-doped nanocage is more appropriate as a sensing material for electrochemical EP detection.

کلیدواژه ها:

Boron nitride nanoclusters ، Ethylparaben ، Density functional theory ، Adsorptive removal ، Sensor