Integrated experimental and theoretical insights for Malachite Green Dye adsorption from wastewater using low cost adsorbent
Water pollution is one of the problems that threaten humanity, and to confront it with only experimental procedures is not enough. It is necessary to integrate both practical methods and theoretical calculations to achieve decontamination with the most accurate interpretation. Hence, discussing the...
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IWA Publishing
2021-12-01
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| Series: | Water Science and Technology |
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| Online Access: | http://wst.iwaponline.com/content/84/12/3833 |
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| author | EL-Shimaa Ibrahim H. Moustafa Sahar A. El-molla Shimaa Abdel Halim Shaimaa M. Ibrahim |
| author_facet | EL-Shimaa Ibrahim H. Moustafa Sahar A. El-molla Shimaa Abdel Halim Shaimaa M. Ibrahim |
| author_sort | EL-Shimaa Ibrahim |
| collection | DOAJ |
| description | Water pollution is one of the problems that threaten humanity, and to confront it with only experimental procedures is not enough. It is necessary to integrate both practical methods and theoretical calculations to achieve decontamination with the most accurate interpretation. Hence, discussing the experimental mechanism study of Malachite Green (MG) dye adsorption with the help of the application of density functional theory (DFT) calculations is the main goal of this article. The experimental results affirmed that the preparation of γ-Al2O3 by precipitation method using (NH4)2CO3 improved the porosity, the surface capability, and the adsorbent capacities (qmax = 210 mg/g) at optimum condition compared with the previous studies. Kinetic and equilibrium studies showed that the adsorption follows the pseudo-second-order model and Freundlich isotherm model, respectively. Also, the calculated and observed thermodynamic parameters exerted positive values of ΔH° and ΔS°, which translates into an endothermic process with increasing disorder of the system. Theoretical calculations at DFT- B3LYP/6-31G (d,P) level of theory were calculated to show the selectivity of using the cationic form of MG in the experimental measurements to find the interaction mechanism. The electronic structure and intramolecular charge transfer of MG, its cationic form and the complex of MG-Al were investigated theoretically at the B3LYP/6-31 G (d,p) level of theory. The equilibrium geometries of MG, its cationic form and the complex of MG-Al were determined, and it was found that these geometries are non-planar. The EHOMO and ELUMO energies can be used to calculate the global properties; chemical hardness (η), softness (S) and electronegativity (χ). The calculated non-linear optical parameters (NLO) of the studied compounds, the electronic dipole moment (μ), first-order hyperpolarizability (β), the hyper-Rayleigh scattering (βHRS) and the depolarization ratio (DR), showed promising optical properties. Finally, the computational and the experimental results indicated that the adsorption efficiency of MG from wastewater was directly associated with the dye electrophilicity power. HIGHLIGHTS
Preparation of low cost adsorbent (γ-Al2O3) with successful modification of its porosity.;
The efficiency for wastewater treatment of the as-prepared solid was examined by MG adsorption.;
Full kinetic and isotherm studies were done.;
The theoretical calculations at the DFT/B3LYP level of theory were performed.;
Mechanism of the MG adsorption was proposed depending on the integration of both experimental and theoretical results.; |
| first_indexed | 2024-12-19T12:24:21Z |
| format | Article |
| id | doaj.art-353884cbb09243b08c0c191ef5655cfe |
| institution | Directory Open Access Journal |
| issn | 0273-1223 1996-9732 |
| language | English |
| last_indexed | 2024-12-19T12:24:21Z |
| publishDate | 2021-12-01 |
| publisher | IWA Publishing |
| record_format | Article |
| series | Water Science and Technology |
| spelling | doaj.art-353884cbb09243b08c0c191ef5655cfe2022-12-21T20:21:38ZengIWA PublishingWater Science and Technology0273-12231996-97322021-12-0184123833385810.2166/wst.2021.489489Integrated experimental and theoretical insights for Malachite Green Dye adsorption from wastewater using low cost adsorbentEL-Shimaa Ibrahim0H. Moustafa1Sahar A. El-molla2Shimaa Abdel Halim3Shaimaa M. Ibrahim4 Department of Chemistry, Faculty of Education, Ain Shams University, Roxy 11711, Cairo, Egypt Department of Chemistry, Faculty of Science, Cairo University, Giza, Egypt Department of Chemistry, Faculty of Education, Ain Shams University, Roxy 11711, Cairo, Egypt Department of Chemistry, Faculty of Education, Ain Shams University, Roxy 11711, Cairo, Egypt Department of Chemistry, Faculty of Education, Ain Shams University, Roxy 11711, Cairo, Egypt Water pollution is one of the problems that threaten humanity, and to confront it with only experimental procedures is not enough. It is necessary to integrate both practical methods and theoretical calculations to achieve decontamination with the most accurate interpretation. Hence, discussing the experimental mechanism study of Malachite Green (MG) dye adsorption with the help of the application of density functional theory (DFT) calculations is the main goal of this article. The experimental results affirmed that the preparation of γ-Al2O3 by precipitation method using (NH4)2CO3 improved the porosity, the surface capability, and the adsorbent capacities (qmax = 210 mg/g) at optimum condition compared with the previous studies. Kinetic and equilibrium studies showed that the adsorption follows the pseudo-second-order model and Freundlich isotherm model, respectively. Also, the calculated and observed thermodynamic parameters exerted positive values of ΔH° and ΔS°, which translates into an endothermic process with increasing disorder of the system. Theoretical calculations at DFT- B3LYP/6-31G (d,P) level of theory were calculated to show the selectivity of using the cationic form of MG in the experimental measurements to find the interaction mechanism. The electronic structure and intramolecular charge transfer of MG, its cationic form and the complex of MG-Al were investigated theoretically at the B3LYP/6-31 G (d,p) level of theory. The equilibrium geometries of MG, its cationic form and the complex of MG-Al were determined, and it was found that these geometries are non-planar. The EHOMO and ELUMO energies can be used to calculate the global properties; chemical hardness (η), softness (S) and electronegativity (χ). The calculated non-linear optical parameters (NLO) of the studied compounds, the electronic dipole moment (μ), first-order hyperpolarizability (β), the hyper-Rayleigh scattering (βHRS) and the depolarization ratio (DR), showed promising optical properties. Finally, the computational and the experimental results indicated that the adsorption efficiency of MG from wastewater was directly associated with the dye electrophilicity power. HIGHLIGHTS Preparation of low cost adsorbent (γ-Al2O3) with successful modification of its porosity.; The efficiency for wastewater treatment of the as-prepared solid was examined by MG adsorption.; Full kinetic and isotherm studies were done.; The theoretical calculations at the DFT/B3LYP level of theory were performed.; Mechanism of the MG adsorption was proposed depending on the integration of both experimental and theoretical results.;http://wst.iwaponline.com/content/84/12/3833adsorptional2o3dft calculationsmalachite greennlo |
| spellingShingle | EL-Shimaa Ibrahim H. Moustafa Sahar A. El-molla Shimaa Abdel Halim Shaimaa M. Ibrahim Integrated experimental and theoretical insights for Malachite Green Dye adsorption from wastewater using low cost adsorbent Water Science and Technology adsorption al2o3 dft calculations malachite green nlo |
| title | Integrated experimental and theoretical insights for Malachite Green Dye adsorption from wastewater using low cost adsorbent |
| title_full | Integrated experimental and theoretical insights for Malachite Green Dye adsorption from wastewater using low cost adsorbent |
| title_fullStr | Integrated experimental and theoretical insights for Malachite Green Dye adsorption from wastewater using low cost adsorbent |
| title_full_unstemmed | Integrated experimental and theoretical insights for Malachite Green Dye adsorption from wastewater using low cost adsorbent |
| title_short | Integrated experimental and theoretical insights for Malachite Green Dye adsorption from wastewater using low cost adsorbent |
| title_sort | integrated experimental and theoretical insights for malachite green dye adsorption from wastewater using low cost adsorbent |
| topic | adsorption al2o3 dft calculations malachite green nlo |
| url | http://wst.iwaponline.com/content/84/12/3833 |
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