Molecular insights through computational modeling of methylene blue adsorption onto low-cost adsorbents derived from natural materials: A multi-model's approach

Nakhli, Asma; Bergaoui, Manel; Toumi, Khadra-Hanane; Khalfaoui, Mohamed; Benguerba, Yacine; Balsamo, Marco; Soetaredjo, Felycia Edi; Ismadji, Suryadi; Ernst, Barbara; Erto, Alessandro

doi:10.1016/j.compchemeng.2020.106965

Cited by 63 publications

(29 citation statements)

References 60 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[6,8,9] In recent years, there is increasing interest in utilizing agricultural waste, such as date seed [10] and natural clay, [11] as adsorbent for remediation of wastewater due to its nominal and frequent availability. [8,[12][13][14] Many studies have been carried out to search for feasible and inexpensive material for dye removal like press-cake residue, [15] waste newspaper, [13] and coal. [16] Hence, continuing the search for affordable and readily available material, this study was carried out.…”

Section: Introductionmentioning

confidence: 99%

Eichhornia crassipes as biosorbent for industrial wastewater treatment: Equilibrium and kinetic studies

et al. 2021

View full text Add to dashboard Cite

Adsorption is an economical and widely used technique for removing dye from wastewater, especially for non-biodegradable pollutants. In this study, the effectiveness of water hyacinth (WH) as an adsorbent for the removal of methylene blue (MB) was conducted in a batch process. Scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FTIR) were used to characterize WH. The influence of operational parameters such as dye concentration, pH, WH dose, and contact time was studied to determine the most favourable experimental conditions. Dubinin Radushkevich,

show abstract

Section: Introductionmentioning

confidence: 99%

Eichhornia crassipes as biosorbent for industrial wastewater treatment: Equilibrium and kinetic studies

et al. 2021

View full text Add to dashboard Cite

show abstract

“…Depending on the MB & the ZIF-8 surface chemistry, these adsorbate-adsorbent interactions can coexist and decide on an adsorption contest that affects the overall. [17]…”

Section: Adsorption Isotherm Modelingmentioning

confidence: 99%

“…It can be shown that ZIF-8 is primarily equipped for electrophilic attacks (as shown by the MEP method). [17]…”

Section: Fukui Index Analysismentioning

confidence: 99%

Effective Removal of Methylene Blue From Aqueous Solution Using Metal‐Organic Framework; Modelling Analysis, Statistical Physics Treatment and DFT Calculations

et al. 2021

View full text Add to dashboard Cite

Methylene blue adsorption on zeolitic imidazolate‐8 metal‐organic framework (ZIF‐8) according to basic phenomena Different Multiphysics modeling methodologies were combined to reveal understand the adsorption processes. Rather than their functional groupings, sorbents′ porosity is important, affects methylene blue adsorption, according to a statistical physics method. Quantum chemistry calculations imply the ZIF‐8 has dispersive interactions and pore properties. The examined reactive sites reveal that the for both electrophilic and nucleophilic assaults, ZIF‐8 has the same favored sites., that explains this adsorbent‘s highest performance. Finally, Monte Carlo simulations reveal Methylene blue adsorption on ZIF‐8 in the most stable energy configuration. Using XRD, IR, SEM, EDX, and nitrogen adsorption‐desorption, the prepared ZIF‐8 was characterized. The effectiveness of ZIF‐8 as an adsorbent which studied by researching MB removal from aqueous solutions as organic pollutants. The isothermal adsorption method suits the Langmuir model, and qmax=522.95 mg/g was the maximum adsorption power. The adsorption kinetics knowledge matched the pseudo‐second‐order model well. Accordingly, it is possible to use ZIF‐8 with high performance and superior stability to remediate wastewater from organic contaminants.

show abstract

“…MEP Analysis. Molecular electrostatic potential (MEP) analysis plays an important role in finding the reaction sites of adsorbents and adsorbed heavy metals and judging the nucleophilicity (positive charge) and electrophilicity (negative charge) of electron positions [49,50]. The MEP analysis of P-Fe-TiO 2 , P-Fe-TiO 2 -Cd, P-Fe-TiO 2 -Pb, and P-Fe-TiO 2 -Cu is shown in Figure 8.…”

Section: Adsorption Kineticsmentioning

confidence: 99%

Electron-Scale Insights into the Single and Coadsorption Cd(II) Behaviors of a Metal-Nonmetal-Modified Titanium Dioxide

Ren

Zheng

Yang

et al. 2021

Adsorption Science & Technology

View full text Add to dashboard Cite

Metal (Fe) and nonmetal (P) were used to modify TiO2, and then, several functional groups such as P-O, P=O, Fe-O, and -OH were introduced on its surface to enhance the adsorption capacity for Cd(II), which could reach 121 mg/g. According to the experimental analysis of adsorption performance, chemical adsorption dominates the adsorption process, and the adsorption capacity increases with increasing temperature within a certain range. The results of competitive adsorption experiments showed that both Pb(II) and Cu(II) affect the adsorption of Cd(II) and that the adsorption order of P-Fe-TiO2 for heavy metal ions is Pb II > Cd II > Cu II . We further investigated the adsorption mechanism of P-Fe-TiO2 for Cd(II) and the reasons for the difference in competitive adsorption and used DFT calculations to confirm the experimental results. In the analysis of binding energy and frontier molecular orbitals (FMOs), we confirmed that charge transfer occurred during the adsorption process, so chemical reactions occurred. The binding energy of P-Fe-TiO2 and Pb(II) is the largest. The results of the competitive adsorption experiment also confirmed that the adsorbent has the greatest effect on Pb. Mulliken analysis was used to identify the best binding site on the adsorbent. The results of electrostatic potential, total potential, and differential charge analysis further prove the conclusions described above.

show abstract

Molecular insights through computational modeling of methylene blue adsorption onto low-cost adsorbents derived from natural materials: A multi-model's approach

Cited by 63 publications

References 60 publications

Eichhornia crassipes as biosorbent for industrial wastewater treatment: Equilibrium and kinetic studies

Eichhornia crassipes as biosorbent for industrial wastewater treatment: Equilibrium and kinetic studies

Effective Removal of Methylene Blue From Aqueous Solution Using Metal‐Organic Framework; Modelling Analysis, Statistical Physics Treatment and DFT Calculations

Electron-Scale Insights into the Single and Coadsorption Cd(II) Behaviors of a Metal-Nonmetal-Modified Titanium Dioxide

Contact Info

Product

Resources

About