Experimental and Theoretical Monitoring of the Adsorption of 2,4-Dimethylphenol on Coturnix Coturnix Japonica Eggshell

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Tunalı B., Türköz Altuğ D., Kalaycı T., Kaya Kınaytürk N.

SÜLEYMAN DEMIREL ÜNIVERSITESI FEN EDEBIYAT FAKÜLTESI FEN DERGISI = SÜLEYMAN DEMIREL UNIVERSITY FACULTY OF ARTS AND SCIENCE JOURNAL OF SCIENCE, cilt.19, sa.2, ss.144-160, 2024 (TRDizin)

Özet

Phenolic compounds are serious risks to both the environment and human health. It has led to an increase in the number of scientific studies on the elimination of these pollutants. Among these compounds, 2,4-Dimethylphenol is particularly common and therefore of significant concern. This study investigates the removal of this chemical using pure and calcined Coturnix-Coturnix Japonica eggshells as adsorbents. For theoretical calculations of 2,4-Dimethylphenol, the Density Functional Theory B3LYP/ 6311++G(d,p) basis set is used. These calculations provided information about the molecule's geometry, molecular electrostatics potential surface map, frontier molecular orbitals, and chemical activity values. To validate the experimental findings, theoretical infrared spectra for 2,4- Dimethylphenol were calculated and compared with experimental results. Then, the adsorption process of 2,4- Dimethylphenol on pure and calcined eggshells was described. Experimental infrared spectral results were supported by theoretical calculations and approved the adsorption process via strong wavenumbers in the related spectrum. The surface morphology of eggshells was characterized using light microscopy, Atomic Force Microscopy, and Scanning Electron Microscopy. 

Additionally, demonstrated strong agreement between experimental and theoretical infrared spectra for pure 2,4- Dimethylphenol. Post-adsorption Infrared spectral analysis showed that 2,4- Dimethylphenol adsorbed to calcined eggshells. This study highlights the potential of mentioned eggshells as natural, promising materials for environmental remediation and pollution control. Thus, it can contribute to improving environmental and human health.