Green synthesis of Ag2O nanoparticles using Punica granatum leaf extract for sulfamethoxazole antibiotic adsorption: characterization, experimental study, modeling, and DFT calculation

Noureddine El Messaoudi; Abdelaziz El Mouden; Yasmine Fernine; Mohammed El Khomri; Amal Bouich; Nadia Faska; Zeynep Ciğeroğlu; Juliana Heloisa Pinê Américo-Pinheiro; Amane Jada; Abdellah Lacherai

doi:10.1007/s11356-022-21554-7

Green synthesis of Ag₂O nanoparticles using Punica granatum leaf extract for sulfamethoxazole antibiotic adsorption: characterization, experimental study, modeling, and DFT calculation

Environ Sci Pollut Res Int. 2023 Jul;30(34):81352-81369. doi: 10.1007/s11356-022-21554-7. Epub 2022 Jun 21.

Affiliations

¹ Laboratory of Applied Chemistry and Environment, Faculty of sciences, Ibn Zohr University, 80000, Agadir, Morocco. noureddine.elmessaoudi@edu.uiz.ac.ma.
² Laboratory of Applied Chemistry and Environment, Faculty of sciences, Ibn Zohr University, 80000, Agadir, Morocco.
³ Engineering Laboratory of Organometallic, Molecular Materials and Environment, Sidi Mohamed Ben Abdellah University, 30000, Fez, Morocco.
⁴ Department of Applied Physics, Institute of Design and Manufacturing (IDF), Polytechnic University of Valencia, 46000, Valencia, Spain.
⁵ Laboratory of Process Engineering, Faculty of sciences, Ibn Zohr University, 80000, Agadir, Morocco.
⁶ Faculty of applied sciences, Ibn Zohr University, 86153, Ait Melloul, Morocco.
⁷ Department of Chemical Engineering, Faculty of Engineering, Usak University, 64300, Usak, Turkey.
⁸ Brazil University, Street Carolina Fonseca 584, São Paulo, SP, 08230-030, Brazil.
⁹ Institute of Materials Science of Mulhouse (IS2M), High Alsace University, 68100, Mulhouse, France.

PMID: 35729389
DOI: 10.1007/s11356-022-21554-7

Abstract

Silver oxide (Ag₂O) nanoparticles (NPs) were generated by synthesizing green leaf extract of Punica granatum, and afterwards they were used as adsorbent to remove the antibiotic additive sulfamethoxazole (SMX) from aqueous solutions. Prior of their use as adsorbent, the Ag₂O NPs were characterized by various methods such as X-ray diffraction, Fourier transform infrared spectroscopy (FTIR), Brunauer-Emmett-Teller (BET), scanning electron microscopy/energy-dispersive X-ray (SEM-EDX), and transmission electron microscopy (TEM). The Ag₂O NPs were found to be spherically shaped and stabilized by the constituents of the extract. Further, at SMX antibiotic concentration of 100 mg L^-1, the Ag₂O NPs achieved almost complete removal of 98.93% within 90 min, and by using 0.8 g L^-1 of adsorbent dose at pH=4 and temperature T=308 K. In addition, the experimental data were well fitted with the theoretical Langmuir model indicating homogeneous adsorbed layer of the SMX antibiotic on the Ag₂O NPs surface. The maximum uptake capacity was 277.85 mg g^-1. A good agreement was also found between the kinetic adsorption data and the theoretical pseudo-second-order model. Regarding the thermodynamic adsorption aspects, the data revealed an endothermic nature and confirmed the feasibility and the spontaneity of the adsorption reaction. Furthermore, the regeneration study has shown that the Ag₂O NPs could be efficiently reused for up to five cycles. The geometric structures have been optimized and quantum chemical parameters were calculated for the SMX unprotonated (SMX^+/-) and protonated (SMX⁺) using density functional theory (DFT) calculation. The DFT results indicated that the unprotonated SMX^+/- reacts more favorably on the Ag₂O surface, as compared to the protonated SMX⁺. The SMX binding mechanism was predominantly controlled by the electrostatic attraction, hydrogen bond, hydrophobic, and π-π interactions. The overall data suggest that the Ag₂O NPs have promising potential for antibiotic removal from wastewater.

Keywords: Ag2O nanoparticles; DFT calculation; Sulfamethoxazole removal; green synthesis; kinetics and isotherm.

MeSH terms

Adsorption
Anti-Bacterial Agents
Density Functional Theory
Hydrogen-Ion Concentration
Kinetics
Nanoparticles* / chemistry
Plant Extracts
Pomegranate*
Spectroscopy, Fourier Transform Infrared
Sulfamethoxazole
Thermodynamics
Water Pollutants, Chemical* / analysis

Substances

Anti-Bacterial Agents
Sulfamethoxazole
Plant Extracts
Water Pollutants, Chemical