Document Type : Research Article
Authors
1
Department of Chemistry, Faculty of Science, Ha.C., Islamic Azad University, Hamedan, Iran
2
Faculty of Pharmacy, University of Szeged, Eötvös u 6., 6720 Szeged, Hungary
3
Young Researchers and Elite Club, YI.C., Islamic Azad University, Tehran, Iran.
4
Department of Chemistry, Safadasht Branch, Islamic azad University, Tehran, Iran
10.22034/crl.2026.564562.1746
Abstract
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.
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