Investigating the capabilities of pristine and aluminium-doped BN nanoclusters (B12N12 and AlB11N12) as sensors and adsorbents for ethylparaben detection and removal using the DFT approach
نویسندگان
1 Faculty of Pharmacy, University of Szeged, Eötvös u 6., 6720 Szeged, Hungary
2 Department of Chemistry, Safadasht Branch, Islamic azad University, Tehran, Iran
3 Department of Chemistry, Faculty of Science, Ha.C., Islamic Azad University, Hamedan, Iran
4 University of Tehran, Tehran, Iran
5 Young Researchers and Elite Club, YI.C., Islamic Azad University, Tehran, Iran
doi
10.22034/crl.2026.564562.1746چکیده
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 B12N12 and AlB11N12 nanostructures are experimentally feasible. For B12N12, high Kth values indicated interactions that are non-equilibrium, irreversible, and bidirectional, whereas AlB11N12 exhibited low Kth values, signifying reversible, equilibrium-based, and bidirectional interactions. Regarding electronic properties, the bandgap of B12N12 decreased by 13%, from 6.664 eV to 5.761 eV, while AlB11N12 showed a significant bandgap decrease of 30%, from 4.220 eV to 2.889 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.
