Molecular dynamic simulation and DFT computational studies on the adsorption performances of methylene blue in aqueous solutions by orange peel-modified phosphoric acid

Guediri, Abderraouf; Bouguettoucha, Abdallah; Chebli, Derradji; Chafai, Nadjib; Amrane, Abdeltif

doi:10.1016/j.molstruc.2019.127290

Cited by 98 publications

(36 citation statements)

References 60 publications

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“…The adsorption dynamics allow to determine the residence time of the adsorbed molecules on the interface of the solid solution. Among the several kinetic models implemented for this purpose (Chebli et al 2015;Bouguettoucha et al 2016;Guediri et al 2020), three models were considered in this work: pseudo-first-order, pseudosecond order and pseudo n th order. The correlation coefficient R 2 allows to estimate the conformity of the experimental outcomes with those of the modeling.…”

Section: Equilibrium Modelingmentioning

confidence: 99%

Novel Fe2TiO5/reduced graphene oxide heterojunction photocatalyst with improved adsorption capacity and visible light photoactivity: experimental and DFT approach

Guediri

Chebli

Bouguettoucha

et al. 2020

Environ Sci Pollut Res

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The design of high efficiency materials is a major challenge for the degradation of organic pollutants. In this work, type II p-n heterojunction photocatalyst Fe 2 TiO 5 /rGO, with enhanced performance, was successfully prepared through simple process. The Fe 2 TiO 5 /rGO composites were prepared by hosting several amounts of reduced Graphene Oxide (rGO) into pseudobrookite nanocrystals (Fe 2 TiO 5 ) which were priorly synthesized by a solid-state reaction. The morphology and the properties of the as-prepared A c c e p t e d M a n u s c r i p t 2 composites were characterized trough different techniques. The fixation of rGO sheets on Fe 2 TiO 5 was proved using the X-Ray Diffraction analysis (XRD). The results for the Scanning Electron Microscope (SEM) analysis showed a good mixing of rGO with Fe 2 TiO 5 . The X-Ray Fluorescence (XRF) confirmed the purity of the pristine Fe 2 TiO 5 . The Dynamic Light Scattering (DLS) illustrated a strong tendency to aggregation. Ultraviolet-Visible Diffuse Reflectance Spectroscopy (UV-Vis DRS) analysis was performed to characterize the electronic aspect as the gap and the Urbach energies. Finally, computational Density Functional Theory DFT calculations were carried out to confirm the experimental results. The adsorptive and photoactivity of Fe 2 TiO 5 /rGO heterojunction photocatalysts were evaluated by methylene blue (MB) degradation under visible light irradiation. The highest MB degradation rate was achieved for Fe 2 TiO 5 /rGO 10% photocatalyst with the highest value of the elimination rate.

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Section: Equilibrium Modelingmentioning

confidence: 99%

Novel Fe2TiO5/reduced graphene oxide heterojunction photocatalyst with improved adsorption capacity and visible light photoactivity: experimental and DFT approach

Guediri

Chebli

Bouguettoucha

et al. 2020

Environ Sci Pollut Res

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“…Fig. 12 also shows that even if the adsorbents were positively charged in the pH range between 4 and 6 there was a significant adsorbed quantity; this indicates that electrostatic interactions are not the only mode of adsorption involved in the MB adsorption onto BZJS1 and BZJS2, where the adsorption can be achieved by the contribution of sulfur, nitrogen and oxygen electrons or by the π-π interactions between the aromatic cycles of MB and those of BZJS; this interpretation has recently been assumed by our research group [33].…”

Section: Accepted Manuscriptmentioning

confidence: 59%

“…PZJS, BZJS1, and BZJS2 micromorphologies are displayed in Fig. 2 (a, b, c), showing a heterogeneous surface before encapsulation for the treated Ziziphus jujuba stones in powder form [32,33]. According to Fig.…”

Section: Characterization Of the Materialsmentioning

confidence: 95%

“…5. to the decomposition of the cellulosic elements [33]; and the last stage (from 380 °C to the end of the analysis) corresponded to decomposition reactions of organic carbon and inorganic oxygen as well as by further degradation of the alginate [36,37]. This final phase can also be defined by the breaking of the C-H and C-O bands [38].…”

Section: Characterization Of the Materialsmentioning

confidence: 98%

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The use of encapsulation as a proposed solution to avoid problems encountered with conventional materials in powder form: Application in methylene blue removal from aqueous solutions

Guediri

Bouguettoucha

Chebli

et al. 2020

Journal of Molecular Liquids

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The Ziziphus jujuba stones chemically modified with orthophosphoric acid (PZJS), then encapsulated with sodium alginate (BZJS1 and BZJS2) were used for organic dye adsorption.In this context, the basic dye methylene blue (MB) was chosen as a test molecule. The characteristics of the prepared beads were examined by different characterization techniques, such as Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), energy dispersive X-ray diffraction (EDX), X-ray fluorescence (XRF), Thermogravimetr ic analysis (TGA) and Brunauer-Emmett-Teller method (BET) with nitrogen adsorptiondesorption isotherm at 77°K. In a batch system, initial pH (2-12), temperature (10, 25, 30 and A c c e p t e d m a n u s c r i p t 2 40 °C), initial concentration (50-200 mg/L), contact time, salt and organic compound effects were studied. The obtained results showed that the maximum MB adsorption amounts were 737.13 mg/g and 660.12 mg/g onto BZJS1 and BZJS2 at ambient temperature respectively, showing that the prepared materials are more efficient than most of the other adsorbents.Moreover, experimental data modeling showed that the adsorption process followed the Redlich-Peterson model. Regarding kinetics modeling, pseudo-first-order (PFO), pseudosecond-order and Pseudo-nth order models were used to correlate experimental data, demonstrating that a mass transfer equation (PFO) could describe MB adsorption. Thermodynamic Parameters were also evaluated, demonstrating that the MB adsorption process was achievable, spontaneous and exothermic. The regeneration study showed that both of the beads had excellent adsorption efficiency even at the sixth cycle for the two beads, 92.01 and 82.88 for BZJS1 and BZJS2, respectively. From this and in view of a future implementation at industrial scale, encapsulation by sodium alginate polymer can be therefore promisingly proposed as a solution to avoid the problems of conventional materials in powder form, such as the difficulty of regeneration, performances and mass loss during the recovery step of the powder from the medium.

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“…Guediri et al [37] showed a porosity of 79% with a bulk density of 0.026 g/cm 3 for orange peels treated with phosphoric acid (OP-H 3 PO 4 ). Stavrinou et al [38] determined BET surface areas of 0.8549 m 2 /g and 0.6140 m 2 /g for cucumber peel and potato peel, respectively.…”

Section: Bet Specific Surface Area and Other Characteristics Of Sssmentioning

confidence: 99%

Equilibrium Study, Modeling and Optimization of Model Drug Adsorption Process by Sunflower Seed Shells

et al. 2020

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The adsorption capacity of the medication methylthioninium chloride (MC) from aqueous solution onto sunflower seed shells (SSS), a low cost and abundant alternative adsorbent, was investigated in a batch system. The surface properties of the adsorbent were characterized by Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM), specific surface area (by using the Brunauer–Emmett–Teller equation), the liquid displacement method and pHPZC. The ability of SSS to remove the medication was assessed through kinetic, thermodynamic and equilibrium investigations. The adsorption efficiency of the SSS adsorbent for the removal of MC was evaluated considering the effects of its concentration, temperature, adsorption contact time, and the pH of the medium. The results obtained from the kinetic and isotherm studies show that the adsorption of the MC on SSS follows pseudo-second-order kinetics (R² > 0.99) and the Temkin isotherm model (R² = 0.97), respectively. The thermodynamic study showed that the adsorption was endothermic and spontaneous, according to its physisorption mechanism. The mathematical modeling of this process was carried out by using the surface response methodology of Box–Behenken. It was possible to deduce a statistically reliable regression equation that related the adsorption yield to the chosen operating parameters, that is, the initial MC concentration, the adsorbent dosage and the pH. Analysis of the variance indicated that the most influential parameters were the SSS dosage, the pH and their interaction and showed the optimal values for ensuring the best adsorption capacity of 95.58%.

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Molecular dynamic simulation and DFT computational studies on the adsorption performances of methylene blue in aqueous solutions by orange peel-modified phosphoric acid

Cited by 98 publications

References 60 publications

Novel Fe2TiO5/reduced graphene oxide heterojunction photocatalyst with improved adsorption capacity and visible light photoactivity: experimental and DFT approach

Novel Fe2TiO5/reduced graphene oxide heterojunction photocatalyst with improved adsorption capacity and visible light photoactivity: experimental and DFT approach

The use of encapsulation as a proposed solution to avoid problems encountered with conventional materials in powder form: Application in methylene blue removal from aqueous solutions

Equilibrium Study, Modeling and Optimization of Model Drug Adsorption Process by Sunflower Seed Shells

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