DFT Investigations and Experimental Studies for Competitive and Adsorptive Removal of Two Cationic Dyes onto an Eco-friendly Material from Aqueous Media

Achour, Youness; Khouili, Mostafà; Hafid, Abderrafia; Melliani, Saïd; Laamari, My Rachid; Haddad, Mohammadine El

doi:10.1007/s41742-018-0131-x

Cited by 23 publications

(3 citation statements)

References 35 publications

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“…This interaction occurs between the aromatic ring of the pharmaceutical molecule and the aromatic structure of the AC-Ws graphene layer (Achour et al 2018). The presence of the C = C bonding band in the FTIR spectrum (Figure 3) provides evidence for this interaction.…”

Section: Figure 3 Fourier Transform Infrared Spectra Of Activated Car...mentioning

confidence: 92%

Optimization study of pharmaceuticals pollutants adsorption onto large surface area walnut shells activated carbon: Experimental design, Mechanism and DFT calculations

Yazid

Mersly

Mouchtari

et al. 2023

Preprint

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The increasing accumulation of pharmaceuticals in aquatic ecosystems can degrade the freshwater quality and endanger human health. In our work, we will discuss the removal of three pharmaceuticals that are most detected in aquatic environments: ketoprofen (KTP), diclofenac (DCF), and sulfamethoxazole (SMX). The adsorption process removed these toxic pollutants on a bio-sourced activated carbon (AC) prepared from walnut shells (Ws) from the Atlas El Kabir -Marrakech region. MEB, elemental mapping, EDX, FTIR, and BET surface area characterized the properties of prepared activated carbon. The activated carbon obtained had a high surface area (2256 m2/g). The experimental design methodology to optimize the adsorption process using the AZURAD® software. This approach was applied to remove three pharmaceutical pollutants in an aqueous solution by AC-Ws. The effect of four independent variables, including pH, the dose of AC-Ws, and temperature (T), on the PPs elimination efficiency was studied. Using the desirability function approach, commonly optimized conditions for adsorption of the three pharmaceuticals (DCF, SMX, and KTP) were assessed with pH 4, the dose of AC-Ws 0.28g/L, and a Temperature of 22 °C. At these conditions, the removal efficiency was 99.95%, 99.16%, and 99% for DCF, SMX, and KTP, respectively. Freundlich's model describes the adsorption of two pharmaceuticals efficiently: SMX and DCF, but the Langmuir model characterizes the adsorption of KTP. The pseudo-first-order model provided a satisfactory explanation for PPs kinetic adsorption over walnut shell adsorbent. The thermodynamic parameters revealed that the adsorption was spontaneous and exothermic for KTP and SMX, whereas DCF adsorbs randomly and endothermic on the activated carbon. The Boehm method determined the organic functions present on the surface of the adsorbent. The pharmaceutical adsorption mechanism over AC-Ws surface sites was further evaluated using the density functional theory (DFT) method. Therefore, the material prepared in this work possesses intrinsic characteristics that make it an excellent adsorbent to treat pharmaceutical contaminants in wastewater.

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Section: Figure 3 Fourier Transform Infrared Spectra Of Activated Car...mentioning

confidence: 92%

Optimization study of pharmaceuticals pollutants adsorption onto large surface area walnut shells activated carbon: Experimental design, Mechanism and DFT calculations

Yazid

Mersly

Mouchtari

et al. 2023

Preprint

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show abstract

“…In extreme cases, it can lead to kidney failure and severe eye irritation with permanent blindness. 9 The processes available for treating colored wastewaters include: cation exchange membranes, photocatalytic degradation, 10,11 sonochemical degradation, electrochemical degradation, micellar enhanced ultra-filtration, solar photo-Fenton and biological processes, Fenton-biological treatment scheme, adsorption/precipitation processes, and adsorption [12][13][14][15][16][17][18][19] on activated carbon. 12,[20][21][22][23] Despite their effectiveness, some of these techniques are restricted by some limitations such as excess amounts of chemical usage, accumulation of concentrated sludge with serious disposal problems, and lack of effective color reduction.…”

Section: Introductionmentioning

confidence: 99%

Removal of Basic Fuchsine (BF) in aqueous solution by Adsorption Process onto ‘Prunus Cerasefera’ (LPC) - Kinetics, Isotherm modeling and Thermodynamic Study

Abbas

2022

Journal of Engineered Fibers and Fabrics

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The Leaves Pruna Cerasefera (LPC) was developed for the adsorption of Basic Fuchsin (BF) from its aqueous solution. LPC with a specific surface area of 22 m2/g was characterized by the BET surface area, Fourier transform infrared spectroscopy (FTIR), and pH of zero point charge pHpzc (=6.80). The adsorptive properties of LPC with BF was conducted at variable stirring speed (100–1000 rpm), adsorbent dose (2–16 g/L), solution pH (2–10), initial BF concentrations (100–200 mg/L), contact time (0–60 min), and temperature (295–313 K) using batch mode operation to find the optimal conditions for a maximum adsorption. The adsorption mechanism of BF onto LPC was studied using the first pseudo order and second pseudo order kinetic models. The BF elimination was found to follow a pseudo-second order kinetic model with a determination coefficient ( R2) of 0.999. The experimental data were fitted to Langmuir, Freundlich, Temkin, and Elovich isotherms, and the equilibrium behavior explained by the Langmuir model provides the best correlation ( qmax = 158.73 mg/g, R2 = 0.999 at 25°C). The effect of adsorption at different temperatures have been studied for the determination of thermodynamic parameters, that is, the free energy (Δ G° = −5.4437 to −4.5879 kJ/mol), enthalpy (Δ H° = −19.469 kJ/mol), and entropy (Δ S° = −0.4554 kJ/mol K). The negative values of Δ G° and Δ H° values that the overall adsorption is spontaneous and exothermic in nature. Our work has a dual environmental aspect; on the one hand the valorization of a natural by-product namely LPC, and on the other hand, the elimination of BF from aqueous solutions. The present adsorbent may be considered as an alternative adsorbent for the better performance of the BF removal from its aqueous medium.

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“…The main drawback is that most of the studies are focused on determining adsorption capacities [ 25 ] and characterizing the process through the application of kinetic and isotherm models [ 26 , 27 ], and very few studies [ 28 , 29 ] have been reported where computational chemistry tools are also combined to understand the adsorption mechanism and the role of functional groups present in the materials used. For instance, in their study, Sellaoui et al [ 29 ] found that the hydrogen and oxygen functionalities of biomass surface were the major in charge functional groups for dye adsorption.…”

Section: Introductionmentioning

confidence: 99%

Experimental and Theoretical Insights on Methylene Blue Removal from Wastewater Using an Adsorbent Obtained from the Residues of the Orange Industry

et al. 2021

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Chemical and thermochemical transformations were performed on orange peel to obtain materials that were characterized and further tested to explore their potential as adsorbents for the removal of methylene blue (MB) from aqueous solutions. The results show the high potential of some of these materials for MB adsorption not only due to the surface area of the resulting substrate but also to the chemistry of the corresponding surface functional groups. Fitting of the kinetic as well as the equilibrium experimental data to different models suggests that a variety of interactions are involved in MB adsorption. The overall capacities for these substrates (larger than 192.31 mg g−1) were found to compare well with those reported for activated carbon and other adsorbents of agro-industrial origin. According to these results and complementary with theoretical study using Density Functional Theory (DFT) approximations, it was found that the most important adsorption mechanisms of MB correspond to: (i) electrostatic interactions, (ii) H-bonding, and (iii) π (MB)–π (biochar) interactions. In view of these findings, it can be concluded that adsorbent materials obtained from orange peel, constitute a good alternative for the removal of MB dye from aqueous solutions.

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DFT Investigations and Experimental Studies for Competitive and Adsorptive Removal of Two Cationic Dyes onto an Eco-friendly Material from Aqueous Media

Cited by 23 publications

References 35 publications

Optimization study of pharmaceuticals pollutants adsorption onto large surface area walnut shells activated carbon: Experimental design, Mechanism and DFT calculations

Optimization study of pharmaceuticals pollutants adsorption onto large surface area walnut shells activated carbon: Experimental design, Mechanism and DFT calculations

Removal of Basic Fuchsine (BF) in aqueous solution by Adsorption Process onto ‘Prunus Cerasefera’ (LPC) - Kinetics, Isotherm modeling and Thermodynamic Study

Experimental and Theoretical Insights on Methylene Blue Removal from Wastewater Using an Adsorbent Obtained from the Residues of the Orange Industry

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