International Journal of New Chemistry
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A DFT Outlook on Bupropion Adsorption on the Surface of C8B6N6 Nanocluster

Document Type : Research Paper

Authors

Mohammad Hossein Razeghi 1
Ozra Gholipour 2
simin Arabi 3
Ebrahim Nemati-Kande 4
Jaber Jahanbin Sardroodi 1

1 Department of Chemistry, Azarbaijan Shahid Madani University, Tabriz, Iran.

2 Department of applied Chemistry, Chemistry faculty, Urmia university, Urmia, Iran.

3 Department of Chemistry, Shahr-e-Qods Branch, Islamic Azad University, Tehran, Iran

4 Department of Physical Chemistry, Chemistry faculty, Urmia University, Urmia, Iran.

10.22034/ijnc.2025.722554
Abstract
This study investigated the effectiveness of the C8B6N6 nanocluster as an adsorbent and sensor for the removal and detection of bupropion (BP) using density functional theory (DFT) methods. The results indicated that while BP interaction with C8B6N6 nanocage is experimentally feasible, the interactions have a reversible semi-chemisorption nature. The thermodynamic analysis revealed that the adsorption process is exothermic and spontaneous, as evidenced by the negative values of ∆Had and ∆Gad. 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. In terms of electronic properties, the C8B6N6 nanocage exhibited a 52% reduction in its bandgap, decreasing from 2.380 eV to 1.144 eV upon interaction with BP. These findings suggest that the C8B6N6 nanocluster not only exhibits superior adsorption efficiency for BP removal but also demonstrates enhanced suitability as a sensing material for the electrochemical detection of BP.

Keywords

Fullerene
Bupropion
Adsorption
Density functional theory
Adsorptive removal
Sensor
Subjects
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International Journal of New Chemistry
Volume 12, Issue 4
Winter 2025
Pages 903-921

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