International Journal of New Chemistry
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Investigating the Capabilities of Pristine and Magnesium-Doped Beryllium Oxide Nanoclusters (Be12O12 and MgBe11O12) as Sensors and Adsorbents for Propylparaben Detection and Removal Using the DFT Approach

Document Type : Research Paper

Authors

Mohammad Hossein Razeghi 1
Mina Hadidi 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 Analytical 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.2024.722553
Abstract
This study investigated the effectiveness of pristine and magnesium-doped beryllium oxide nanocages as adsorbents and sensors for the removal and detection of propylparaben (PP) using density functional theory (DFT) methods. The results indicated that while PP interaction with Be12O12 nanocages is not experimentally feasible, its interaction with MgBe11O12 is achievable under experimental conditions. The thermodynamic analysis revealed that adsorption on the pristine nanocluster is endothermic and non-spontaneous, as evidenced by the positive values of ∆Had and ∆Gad. In contrast, adsorption on the Mg-doped nanocage is exothermic and occurs spontaneously, as shown by the negative values of ∆Had and ∆Gad. For both materials, low equilibrium constants (Kth) suggested that the adsorption process is reversible, bidirectional, and equilibrium-driven. 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 pristine Be12O12 nanocage exhibited a 23% reduction in its bandgap, decreasing from 16.627 eV to 12.775 eV upon interaction with PP. Conversely, the MgBe11O12 nanocage experienced a substantial 110% bandgap increase, rising from 6.090 eV to 13.018 eV. These findings suggest that Mg-doped nanocages not only exhibit superior adsorption efficiency for PP removal but also demonstrate enhanced suitability as sensing materials for the electrochemical detection of PP.

Keywords

Beryllium oxide nanoclusters
propylparaben
Adsorption
Density functional theory
Adsorptive removal
Sensor
Subjects
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International Journal of New Chemistry
Volume 11, Issue 4
Winter 2024
Pages 523-542

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