Experimental and DFT studies of the removal of pharmaceutical metronidazole from water using polypyrrole

The polypyrrole (PPy) was used as an adsorbent material for efcient removal of pharmaceutical metronidazole from aqueous solutions. The physiochemical parameters infuencing the adsorption process such as adsorbent dose, temperature, pH, initial concentration and contact time were systematically investigated. The optimum adsorption efciency is achieved at pH 6.17 after 120 min of contact time. In addition, the Langmuir isotherm and pseudo-second-order models were found to explain the metronidazole adsorption process on the PPy. The thermodynamic parameters indicate that the adsorption of metronidazole on the PPy is a spontaneous and exothermic process. The quantum calculations using density functional theory (DFT) was used to confrm the adsorption mechanism of metronidazole on the PPy. The obtained results of the interaction energy indicate that the adsorption was a physical process. The metronidazole was adsorbed by its oxygen atoms on the amine groups of PPy. Finally, the PPy polymer can be used as an efcient adsorbent for removal of pharmaceutical pollutants from wastewater.