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<p>The disposal of artemether by pharmaceutical industries and its excretion into the environment disrupt ecological balance. Advanced materials, like aluminium nitride nanotubes (AlNNTs), offer promise for detecting and adsorbing these pollutants effectively due to their exceptional properties. This study explores the potential of doped AlNNT systems for the detection and adsorption of artemether from the environment. To achieve this, we employed the density functional theory (DFT) using the PBE1PBE functional and LANL2DZ basis set to assess the energy gap, dipole moment, adsorption energy, and the nature of interaction upon adsorption of AMT on doped AlNNT surfaces. From our result, we found that when AlNNT was doped with Bi, Ga, and Sn, a decline in energy gap was detected revealing that the presence of these dopants affects its electronic property. Also, the further decrease in energy gap upon interaction of the adsorbate shows increased electrical conductivity revealing that these materials yield an electronic signal at the presence of AMT and can be utilized as sensors. Also, the visual studies revealed that these complexes are dominated by the presence of non-covalent interactions characterized by the green patches observed between the adsorbate and adsorbent from the NCI analysis and the G(r)/V(r) ratio exceeding unity along with the positive values of ∇<sup>2</sup>ρ(r) observed in QTAIM studies. Furthermore, we found that AMT molecules can be chemisorbed on the surfaces due to the negative values of adsorption energy revealed for all the complexes with digits starting from − 1.459 to − 1.814&#xa0;eV. Hence, this study reveals the ability of the investigated surfaces as a potential efficient sensor for AMT detection and adsorption.</p>

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In silico investigation of doped AlN nanotubes for artemether detection and adsorption: insights into electronic and non-covalent interaction mechanisms

  • 期刊论文

  • 发表日期：

    2025年9月22日

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  • Eban L. Kechi,
  • Ohadoma Chika Selvesta,
  • Lawal B. A. S,
  • Blessing Imojara,
  • Peter O. Ajala,
  • Odey Kelvin Peter

摘要

The disposal of artemether by pharmaceutical industries and its excretion into the environment disrupt ecological balance. Advanced materials, like aluminium nitride nanotubes (AlNNTs), offer promise for detecting and adsorbing these pollutants effectively due to their exceptional properties. This study explores the potential of doped AlNNT systems for the detection and adsorption of artemether from the environment. To achieve this, we employed the density functional theory (DFT) using the PBE1PBE functional and LANL2DZ basis set to assess the energy gap, dipole moment, adsorption energy, and the nature of interaction upon adsorption of AMT on doped AlNNT surfaces. From our result, we found that when AlNNT was doped with Bi, Ga, and Sn, a decline in energy gap was detected revealing that the presence of these dopants affects its electronic property. Also, the further decrease in energy gap upon interaction of the adsorbate shows increased electrical conductivity revealing that these materials yield an electronic signal at the presence of AMT and can be utilized as sensors. Also, the visual studies revealed that these complexes are dominated by the presence of non-covalent interactions characterized by the green patches observed between the adsorbate and adsorbent from the NCI analysis and the G(r)/V(r) ratio exceeding unity along with the positive values of ∇2ρ(r) observed in QTAIM studies. Furthermore, we found that AMT molecules can be chemisorbed on the surfaces due to the negative values of adsorption energy revealed for all the complexes with digits starting from − 1.459 to − 1.814 eV. Hence, this study reveals the ability of the investigated surfaces as a potential efficient sensor for AMT detection and adsorption.