CWPO mechanism for toxic dye degradation in the presence of Cu@FbHAp catalyst: DFT study, performance analysis, response surface methodology, regeneration, and cost estimation
This research aims to contribute to depolluting textile effluents and limiting their toxicity to the health and environment. In this framework, x%Cu@FbHAp (copper-impregnated fishbone hydroxyapatite) catalyst was characterized by BET, XRD, pHpzc, FTIR, and SEM-EDX to be applied in the catalytic wet...
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Elsevier
2025-01-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715625000219 |
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| author | Youssef Miyah Mohammed Benjelloun Fatiha Mejbar Salma Ssouni Mohamed El-Habacha Soulaiman Iaich Noureddine El Messaoudi Marouane Zerrouq Mohammed Souilah Anissa Lahrichi Farid Zerrouq |
| author_facet | Youssef Miyah Mohammed Benjelloun Fatiha Mejbar Salma Ssouni Mohamed El-Habacha Soulaiman Iaich Noureddine El Messaoudi Marouane Zerrouq Mohammed Souilah Anissa Lahrichi Farid Zerrouq |
| author_sort | Youssef Miyah |
| collection | DOAJ |
| description | This research aims to contribute to depolluting textile effluents and limiting their toxicity to the health and environment. In this framework, x%Cu@FbHAp (copper-impregnated fishbone hydroxyapatite) catalyst was characterized by BET, XRD, pHpzc, FTIR, and SEM-EDX to be applied in the catalytic wet peroxide oxidation (CWPO) of the Brilliant Green (BG) cationic dye and the Methyl Orange (MeO) anionic dye. Contact of the x%Cu@FbHAp catalyst with hydrogen peroxide promotes free radicals responsible for oxidation rates of 91.5 % and 81.43 % for BG and MeO respectively under the following operating conditions: dye concentration (100 mg/L), catalyst dose (1 g/L), H2O2 concentration (0.049 M), copper content (1 %Cu@FbHAp), temperature (20 °C) and pH (6.8). These decolorization rates were further improved by Box Behnken response surface methodology applied to 1 %Cu@FbHAp to achieve 98.56 % and 99.28 % for BG and MeO respectively at 60 mg/L dye concentration, 0.0735 M H2O2 concentration, and 2 g/L catalyst dose. The CWPO process mechanism is essentially based on the action of the 1 % Cu@FbHAp catalyst for hydrogen peroxide decomposition into reactive hydroxyl radicals that attack the chemical bonds of organic dyes, leading to their decolorization. DFT calculations show that BG is more reactive than MeO, with a lower energy gap, higher electrophilicity, and lower chemical hardness. However, its ability to accept electrons is slightly lower than MeO’s. The high regeneration capacity (several cycles) and low cost ($0.062 L-1 estimated by Ishikawa approach) of hydroxyapatite-based catalytic materials are highly cost-effective for industrial applications and ecologically beneficial. |
| format | Article |
| id | doaj-art-a87d47bec36e446ba6c1678dc0dffad3 |
| institution | Kabale University |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
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| series | Results in Chemistry |
| spelling | doaj-art-a87d47bec36e446ba6c1678dc0dffad32025-01-29T05:01:04ZengElsevierResults in Chemistry2211-71562025-01-0113102038CWPO mechanism for toxic dye degradation in the presence of Cu@FbHAp catalyst: DFT study, performance analysis, response surface methodology, regeneration, and cost estimationYoussef Miyah0Mohammed Benjelloun1Fatiha Mejbar2Salma Ssouni3Mohamed El-Habacha4Soulaiman Iaich5Noureddine El Messaoudi6Marouane Zerrouq7Mohammed Souilah8Anissa Lahrichi9Farid Zerrouq10Laboratory of Materials, Processes, Catalysis, and Environment, Higher School of Technology, University Sidi Mohamed Ben Abdellah, Fez, Morocco; Ministry of Health and Social Protection, Higher Institute of Nursing Professions and Health Techniques, Fez, Morocco; Corresponding author at: Laboratory of Materials, Processes, Catalysis, and Environment, Higher School of Technology, University Sidi Mohamed Ben Abdellah, Fez, Morocco.Laboratory of Materials, Processes, Catalysis, and Environment, Higher School of Technology, University Sidi Mohamed Ben Abdellah, Fez, MoroccoLaboratory of Materials, Processes, Catalysis, and Environment, Higher School of Technology, University Sidi Mohamed Ben Abdellah, Fez, MoroccoLaboratory of Biochemistry, Faculty of Medicine, Pharmacy and Dentistry, University Sidi Mohamed Ben Abdellah, Fez, MoroccoLaboratory of Applied Chemistry and Environment, Faculty of Sciences, Ibnou Zohr University, Agadir, MoroccoLaboratory of Applied Chemistry and Environment, Faculty of Sciences, Ibnou Zohr University, Agadir, Morocco; Research Team of Energy and Sustainable Development, Higher School of Technology, Guelmim, Ibnou Zohr University, Agadir, MoroccoLaboratory of Applied Chemistry and Environment, Faculty of Sciences, Ibnou Zohr University, Agadir, MoroccoLaboratory of Materials, Processes, Catalysis, and Environment, Higher School of Technology, University Sidi Mohamed Ben Abdellah, Fez, MoroccoLaboratory of Engineering, Modeling, and Analysis of Systems, Faculty of Sciences Dhar El Mahraz, University Sidi Mohamed Ben Abdellah, Fez, MoroccoLaboratory of Biochemistry, Faculty of Medicine, Pharmacy and Dentistry, University Sidi Mohamed Ben Abdellah, Fez, MoroccoLaboratory of Materials, Processes, Catalysis, and Environment, Higher School of Technology, University Sidi Mohamed Ben Abdellah, Fez, MoroccoThis research aims to contribute to depolluting textile effluents and limiting their toxicity to the health and environment. In this framework, x%Cu@FbHAp (copper-impregnated fishbone hydroxyapatite) catalyst was characterized by BET, XRD, pHpzc, FTIR, and SEM-EDX to be applied in the catalytic wet peroxide oxidation (CWPO) of the Brilliant Green (BG) cationic dye and the Methyl Orange (MeO) anionic dye. Contact of the x%Cu@FbHAp catalyst with hydrogen peroxide promotes free radicals responsible for oxidation rates of 91.5 % and 81.43 % for BG and MeO respectively under the following operating conditions: dye concentration (100 mg/L), catalyst dose (1 g/L), H2O2 concentration (0.049 M), copper content (1 %Cu@FbHAp), temperature (20 °C) and pH (6.8). These decolorization rates were further improved by Box Behnken response surface methodology applied to 1 %Cu@FbHAp to achieve 98.56 % and 99.28 % for BG and MeO respectively at 60 mg/L dye concentration, 0.0735 M H2O2 concentration, and 2 g/L catalyst dose. The CWPO process mechanism is essentially based on the action of the 1 % Cu@FbHAp catalyst for hydrogen peroxide decomposition into reactive hydroxyl radicals that attack the chemical bonds of organic dyes, leading to their decolorization. DFT calculations show that BG is more reactive than MeO, with a lower energy gap, higher electrophilicity, and lower chemical hardness. However, its ability to accept electrons is slightly lower than MeO’s. The high regeneration capacity (several cycles) and low cost ($0.062 L-1 estimated by Ishikawa approach) of hydroxyapatite-based catalytic materials are highly cost-effective for industrial applications and ecologically beneficial.http://www.sciencedirect.com/science/article/pii/S2211715625000219Catalytic wet peroxide oxidationDensity functional theory (DFT)HydroxyapatiteIshikawa cost estimationRegenerationResponse surface methodology |
| spellingShingle | Youssef Miyah Mohammed Benjelloun Fatiha Mejbar Salma Ssouni Mohamed El-Habacha Soulaiman Iaich Noureddine El Messaoudi Marouane Zerrouq Mohammed Souilah Anissa Lahrichi Farid Zerrouq CWPO mechanism for toxic dye degradation in the presence of Cu@FbHAp catalyst: DFT study, performance analysis, response surface methodology, regeneration, and cost estimation Results in Chemistry Catalytic wet peroxide oxidation Density functional theory (DFT) Hydroxyapatite Ishikawa cost estimation Regeneration Response surface methodology |
| title | CWPO mechanism for toxic dye degradation in the presence of Cu@FbHAp catalyst: DFT study, performance analysis, response surface methodology, regeneration, and cost estimation |
| title_full | CWPO mechanism for toxic dye degradation in the presence of Cu@FbHAp catalyst: DFT study, performance analysis, response surface methodology, regeneration, and cost estimation |
| title_fullStr | CWPO mechanism for toxic dye degradation in the presence of Cu@FbHAp catalyst: DFT study, performance analysis, response surface methodology, regeneration, and cost estimation |
| title_full_unstemmed | CWPO mechanism for toxic dye degradation in the presence of Cu@FbHAp catalyst: DFT study, performance analysis, response surface methodology, regeneration, and cost estimation |
| title_short | CWPO mechanism for toxic dye degradation in the presence of Cu@FbHAp catalyst: DFT study, performance analysis, response surface methodology, regeneration, and cost estimation |
| title_sort | cwpo mechanism for toxic dye degradation in the presence of cu fbhap catalyst dft study performance analysis response surface methodology regeneration and cost estimation |
| topic | Catalytic wet peroxide oxidation Density functional theory (DFT) Hydroxyapatite Ishikawa cost estimation Regeneration Response surface methodology |
| url | http://www.sciencedirect.com/science/article/pii/S2211715625000219 |
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