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

Abstract

The polypyrrole (PPy) was used as an adsorbent material for efficient removal of pharmaceutical metronidazole from aqueous solutions. The physiochemical parameters influencing the adsorption process such as adsorbent dose, temperature, pH, initial concentration and contact time were systematically investigated. The optimum adsorption efficiency 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 confirm 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 efficient adsorbent for removal of pharmaceutical pollutants from wastewater.

Interfacial charge transfer weakens hydrogen bonds between water molecules to accelerate solar water evaporation

“…5g). 40–74 In addition, rGOFpl foam was used to purify the aqueous solution containing the artificial dye Rhodamine B. It was found that the UV vis characteristic peak of Rhodamine B in condensed and collected water at 570 nm disappeared after purification, and the purification efficiency was close to 100% with the color of the solution changing from pink to colorless, as shown in Fig.…”

Predicting the Adsorption of Amoxicillin and Ibuprofen on Chitosan and Graphene Oxide Materials: A Density Functional Theory Study

“…Absorbing materials, i.e., graphene oxide (pyrene, GO-1 and coronene-based, GO-2) and chitosan were simulated as dimers due to the high computational cost of modelling polymeric structures. Nevertheless, several works have represented these types of compounds in these forms [ 41 , 74 , 75 , 76 , 77 , 78 ].…”

Removal of sodium salicylate from aqueous solution using spruce wood sawdust as an eco-friendly adsorbent

“…The adsorption experiments were conducted in 150 mL Erlenmeyer flasks containing 50 mL of adsorbate solution with a constant agitation speed of 150 rpm. The adsorption tests of sodium salicylate on the wood sawdust were performed at different experimental conditions such as initial pH (2)(3)(4)(5)(6)(7)(8)(9)(10)(11)(12), solid/liquid contact time (0-300 min), adsorbent dosage (0.1-1.5 g/L), temperature (25-50°C) and initial concentration (10-200 mg/L). The initial solution pH was adjusted to the desired values by the addition of HCl (0.1 M) or NaOH (0.1 M) solutions.…”

“…Various wastewater decontamination technologies such as photocatalytic degradation [5][6][7][8] , reduction 9 , electrocoagulation 10 , and adsorption [11][12][13][14] . Among these techniques, the adsorption was considered as one of the most promising methods for the removal of pollutants from aqueous solutions because of its flexibility, low-cost, high efficiency and operational simplicity [15][16][17] .…”