Removal of phenazopyridine from water, synthetic urine, and real sample by adsorption using graphene oxide: A DFT theoretical/experimental approach

• Published in: Chemosphere (Oxford) Vol. 363; p. 142738
• Main Authors: Bruckmann, Franciele da Silva, Foucaud, Yann, Pinheiro, Raphael Forgearini, Silva, Luis Felipe Oliveira, Oliveira, Marcos Leandro Silva, Badawi, Michael, Dotto, Guilherme Luiz
• Format: Journal Article
• Language: English
• Published: England Elsevier Ltd 01.09.2024
• Subjects: Analgesic drug; Carbon nanomaterial; Human urine; Molecular dynamics simulations; Simulated medium; Theoretical study; Theoretical study; Analgesic drug; Simulated medium; Carbon nanomaterial; Molecular dynamics simulations; Human urine
• ISSN: 0045-6535; 1879-1298; 1879-1298
• DOI: 10.1016/j.chemosphere.2024.142738

Herein, graphene oxide was used as the highly efficient phenazopyridine adsorbent from aqueous medium, synthetic, and human urine. The nanoadsorbent was characterized by different instrumental techniques. The adsorption capacity (1253.17 mg g−1) was reached at pH 5.0, using an adsorbent dosage of 0.125 g L−1 at 298 K. The Sips and Langmuir described the equilibrium data well. At the same time, the pseudo-second order was more suitable for fitting the kinetic data. Thermodynamic parameters revealed the exothermic nature of adsorption with an increase in randomness at the solid-liquid interface. The magnitude of the enthalpy variation value indicates that the process involves the physisorption phenomenon. At the same time, ab initio molecular dynamics data corroborated with the thermodynamic results, indicating that adsorbent and adsorbate establish hydrogen bonds through the amine groups (adsorbate) and hydroxyl groups on the adsorbent surface (weak interactions). Electrostatic interactions are also involved. Additionally, the adsorption assays conducted in simulated medium and human urine showed the excellent performance of adsorbent material to remove the drug in real concentrations excreted by the kidneys (removal values higher than 60%). [Display omitted] •The adsorption of phenazopyridine in human urine was explored.•The adsorbent showed a maximum adsorption capacity of 1253.17 mg g−1 at 298 K.•Molecular dynamics simulations corroborated the experimental data.•GO showed excellent efficiency in removing PhP from different media (≥60%).