Experimental and DFT Computational Insights on the Adsorption of Selected Pharmaceuticals of Emerging Concern from Water Systems onto Magnetically Modified Biochar

This work aimed to fabricate a magnetically modified biochar (MBC) through a one-step pyrolysis of Vitex doniana nut at 500 °C and investigate its feasibility for the removal of two pharmaceuticals, namely, amoxicillin (AMX) and trimethoprim (TMT) from aqueous environment. The textural characteristi...

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Autores principales:	Umar YUNUSA, Umaru UMAR, Sulaiman IDRİSS, Abdulrahman IBRAHİM, Tahir ABDULLAHİ
Formato:	article
Lenguaje:	EN
Publicado:	Turkish Chemical Society 2021
Materias:	adsorption pharmaceuticals vitex doniana magnetic biochar dft calculations Chemistry QD1-999
Acceso en línea:	https://doi.org/10.18596/jotcsa.900197 https://doaj.org/article/4e2d413f7c6d41cabb850b252b72950b
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spelling	oai:doaj.org-article:4e2d413f7c6d41cabb850b252b72950b2021-11-20T09:56:57Z Experimental and DFT Computational Insights on the Adsorption of Selected Pharmaceuticals of Emerging Concern from Water Systems onto Magnetically Modified Biochar https://doi.org/10.18596/jotcsa.9001972149-0120https://doaj.org/article/4e2d413f7c6d41cabb850b252b72950b2021-11-01T00:00:00Zhttps://dergipark.org.tr/tr/pub/jotcsa/issue/64621/900197https://doaj.org/toc/2149-0120This work aimed to fabricate a magnetically modified biochar (MBC) through a one-step pyrolysis of Vitex doniana nut at 500 °C and investigate its feasibility for the removal of two pharmaceuticals, namely, amoxicillin (AMX) and trimethoprim (TMT) from aqueous environment. The textural characteristics, chemical composition and magnetic properties of the MBC were analyzed using Brunauer-Emmett-Teller (BET) analysis, scanning electron microscopy (SEM), Fourier Transform Infrared (FTIR) spectroscopy, X-ray diffraction (XRD) and vibrating sample magnetometer (VSM). The results demonstrated the successful incorporation of the magnetic particles in the biochar matrix. The specific surface area and average pore volume of the MBC were obtained as 108.90 m2/g and 2.98 cm3/g, respectively. The adsorption process was observed to be strongly pH-dependent, and equilibrium was attained within 1 h. The kinetic data favors pseudo-second-order model (R2 > 0.999), implying that the most plausible mechanism for the adsorption was chemisorption. The isothermal data was best fitted by the Langmuir model (R2 > 0.985), signifying that the process was mainly monolayer adsorption on homogeneous surface. The maximum adsorption capacity achieved for AMX and TMT was 41.87 and 55.83 mg/g at 303 K, respectively. The thermodynamic examination highlighted that the adsorption was feasible and accompanied with absorption of heat and increase of entropy for both the adsorbates. Furthermore, the MBC exhibited a good recycling capability such that the adsorption capacity decreases by ~ 25% after reuse for six cycles. Besides, the theoretical results based on density functional theory (DFT) calculations demonstrated that the TMT molecules (ΔE = 3.762 eV) are more reactive compared to the AMX molecules (ΔE = 3.855 eV) which correlates with the experimental observations.Umar YUNUSAUmaru UMARSulaiman IDRİSSAbdulrahman IBRAHİMTahir ABDULLAHİTurkish Chemical Societyarticleadsorptionpharmaceuticalsvitex donianamagnetic biochardft calculationsChemistryQD1-999ENJournal of the Turkish Chemical Society, Section A: Chemistry, Vol 8, Iss 4, Pp 1179 -1196 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	adsorption pharmaceuticals vitex doniana magnetic biochar dft calculations Chemistry QD1-999
spellingShingle	adsorption pharmaceuticals vitex doniana magnetic biochar dft calculations Chemistry QD1-999 Umar YUNUSA Umaru UMAR Sulaiman IDRİSS Abdulrahman IBRAHİM Tahir ABDULLAHİ Experimental and DFT Computational Insights on the Adsorption of Selected Pharmaceuticals of Emerging Concern from Water Systems onto Magnetically Modified Biochar
description	This work aimed to fabricate a magnetically modified biochar (MBC) through a one-step pyrolysis of Vitex doniana nut at 500 °C and investigate its feasibility for the removal of two pharmaceuticals, namely, amoxicillin (AMX) and trimethoprim (TMT) from aqueous environment. The textural characteristics, chemical composition and magnetic properties of the MBC were analyzed using Brunauer-Emmett-Teller (BET) analysis, scanning electron microscopy (SEM), Fourier Transform Infrared (FTIR) spectroscopy, X-ray diffraction (XRD) and vibrating sample magnetometer (VSM). The results demonstrated the successful incorporation of the magnetic particles in the biochar matrix. The specific surface area and average pore volume of the MBC were obtained as 108.90 m2/g and 2.98 cm3/g, respectively. The adsorption process was observed to be strongly pH-dependent, and equilibrium was attained within 1 h. The kinetic data favors pseudo-second-order model (R2 > 0.999), implying that the most plausible mechanism for the adsorption was chemisorption. The isothermal data was best fitted by the Langmuir model (R2 > 0.985), signifying that the process was mainly monolayer adsorption on homogeneous surface. The maximum adsorption capacity achieved for AMX and TMT was 41.87 and 55.83 mg/g at 303 K, respectively. The thermodynamic examination highlighted that the adsorption was feasible and accompanied with absorption of heat and increase of entropy for both the adsorbates. Furthermore, the MBC exhibited a good recycling capability such that the adsorption capacity decreases by ~ 25% after reuse for six cycles. Besides, the theoretical results based on density functional theory (DFT) calculations demonstrated that the TMT molecules (ΔE = 3.762 eV) are more reactive compared to the AMX molecules (ΔE = 3.855 eV) which correlates with the experimental observations.
format	article
author	Umar YUNUSA Umaru UMAR Sulaiman IDRİSS Abdulrahman IBRAHİM Tahir ABDULLAHİ
author_facet	Umar YUNUSA Umaru UMAR Sulaiman IDRİSS Abdulrahman IBRAHİM Tahir ABDULLAHİ
author_sort	Umar YUNUSA
title	Experimental and DFT Computational Insights on the Adsorption of Selected Pharmaceuticals of Emerging Concern from Water Systems onto Magnetically Modified Biochar
title_short	Experimental and DFT Computational Insights on the Adsorption of Selected Pharmaceuticals of Emerging Concern from Water Systems onto Magnetically Modified Biochar
title_full	Experimental and DFT Computational Insights on the Adsorption of Selected Pharmaceuticals of Emerging Concern from Water Systems onto Magnetically Modified Biochar
title_fullStr	Experimental and DFT Computational Insights on the Adsorption of Selected Pharmaceuticals of Emerging Concern from Water Systems onto Magnetically Modified Biochar
title_full_unstemmed	Experimental and DFT Computational Insights on the Adsorption of Selected Pharmaceuticals of Emerging Concern from Water Systems onto Magnetically Modified Biochar
title_sort	experimental and dft computational insights on the adsorption of selected pharmaceuticals of emerging concern from water systems onto magnetically modified biochar
publisher	Turkish Chemical Society
publishDate	2021
url	https://doi.org/10.18596/jotcsa.900197 https://doaj.org/article/4e2d413f7c6d41cabb850b252b72950b
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Experimental and DFT Computational Insights on the Adsorption of Selected Pharmaceuticals of Emerging Concern from Water Systems onto Magnetically Modified Biochar

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