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

Belgin Tunalı; Deniz Türköz Altuğ; Taner Kalaycı; Neslihan Kaya Kınaytürk

Makale detayları

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

Yazarlar:

Belgin Tunalı | Deniz Türköz Altuğ | Taner Kalaycı | Neslihan Kaya Kınaytürk

Yayıncı:

Süleyman Demirel University

Ana Başlıklar:

Atomic and Molecular Physics | Theoretical Quantum Chemistry

Dergi:

Süleyman Demirel University Faculty of Arts and Science Journal of Science Vol.19 Issue 2, pp.144-160

Belge Tipi:

Makale

Yayın Tarihi:

11/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001331935

pISSN:

1306-7575

Anahtar kelimeler:

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 6311Gd,p basis set is used. These calculations provided information about the molecules 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.

 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 6311Gd,p basis set is used. These calculations provided information about the molecules 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.

 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 6311Gd,p basis set is used. These calculations provided information about the molecules 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.

 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 6311Gd,p basis set is used. These calculations provided information about the molecules 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.

Makale detayları

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

Yazarlar:

Belgin Tunalı | Deniz Türköz Altuğ | Taner Kalaycı | Neslihan Kaya Kınaytürk

Yayıncı:

Süleyman Demirel University

Ana Başlıklar:

Atomic and Molecular Physics | Theoretical Quantum Chemistry

Dergi:

Süleyman Demirel University Faculty of Arts and Science Journal of Science Vol.19 Issue 2, pp.144-160

Belge Tipi:

Makale

Yayın Tarihi:

11/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001331935

pISSN:

1306-7575

2,4-dimethylphenol

Adsorption

Eggshell

Cotornix Cotornix Japonica

DFT

Sayı

Makale detayları

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

Yazarlar: Belgin Tunalı | Deniz Türköz Altuğ | Taner Kalaycı | Neslihan Kaya Kınaytürk

Yayıncı: Süleyman Demirel University

Ana Başlıklar: Atomic and Molecular Physics | Theoretical Quantum Chemistry

Dergi: Süleyman Demirel University Faculty of Arts and Science Journal of Science Vol.19 Issue 2, pp.144-160

Belge Tipi: Makale

Yayın Tarihi: 11/2024

Belge Dili: İngilizce

Document ID (Org No.): 2001331935

pISSN: 1306-7575

2,4-dimethylphenol

Adsorption

Eggshell

Cotornix Cotornix Japonica

DFT

Sayı

Yazarlar:

Belgin Tunalı | Deniz Türköz Altuğ | Taner Kalaycı | Neslihan Kaya Kınaytürk

Yayıncı:

Süleyman Demirel University

Ana Başlıklar:

Atomic and Molecular Physics | Theoretical Quantum Chemistry

Dergi:

Süleyman Demirel University Faculty of Arts and Science Journal of Science Vol.19 Issue 2, pp.144-160

Belge Tipi:

Makale

Yayın Tarihi:

11/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001331935

pISSN:

1306-7575