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[Display omitted] In the adsorption process of functionalized layered double hydroxide (LDH) to target pollutants it, is essential to investigate the role of functional groups. In this work, 2‑mercaptoethane sulfonic acid (MS) was used as an intercalation modifier to prepare functionalized NiFe-LDH by solvothermal method. The interfacial interaction between the functional groups and the NiFe-LDH surface was studied via molecular dynamics simulation. During the intercalation process, the more negatively charged sulfonic acid group tends to self-assemble electrostatically with the LDH laminate, while the sulfhydryl group is involved in complexing heavy metal ions. The adsorption experiments showed that the adsorption performance of the adsorbent for the three ions of Cd2+, Mn2+, and Co2+ at 298.15 K was 266.16 mg/g, 175.60 mg/g, and 106.56 mg/g, respectively, which were 10 times, 8.7 times, and 4.9 times higher than that of unmodified NiFe-LDH. Meanwhile, Multiwfn wavefunction analysis combined Visual Molecular Dynamics (VMD) was applied to analyze and visualize the reaction active sites & the interactions between MS and NiFe-LDH, and the complexation of the functional group of MS with metal ions, to insight the role of the functional groups in MS molecule, and to reveal the cause that the adsorption capacity of modified NiFe-LDH for heavy metals greatly improves from the view of atoms. [ABSTRACT FROM AUTHOR]

The corresponding adsorption mechanism of the adsorbent in the process of adsorbing phosphate. As shown, three adsorption mechanisms of the adsorbent in the process of adsorbing phosphate: 1: The combination of PO 4 3− and La3+ produces LaPO 4 with smaller Ksp. 2: H 2 PO 4 − and HPO 4 2− enters the interlayer through a substitution reaction with OH− between the LDH layers to realize the adsorption of phosphate. 3: The electrostatic mutual attraction between quercetin and phosphate realizes the adsorption of phosphate. [Display omitted] Severe water eutrophication due to large releases of phosphorus has become a worldwide environmental problem. Adsorption active sites is less of traditional adsorbents in the phosphorus removal process resulting in low removal efficiency, so the new high-efficiency phosphorus removal adsorbents become an effective way to solve the problem. In this work, quercetin modified MnFe layered double hydrotalcite three-dimensional composites structures encapsulated by lanthanum (La(III)) nanoparticles (QLa@MnFe-LDH) were successfully prepared by a classical hydrothermal method. The results of the adsorption experiments show that La(III) nanosphere-encapsulated MnFe-LDH provides a more adequate binding site for phosphate adsorption. The adsorption performance of QLa@MnFe-LDH for phosphate was outstanding, the maximum adsorption capacity was 346.5 mg/g at 298.15 K, which was 300 % higher than that of MnFe-LDH. Moreover, QLa@MnFe-LDH retained its high adsorption capacity (>315.5 mg/g) over a wide range of pH (4.0 ∼ 7.0). The active sites of the reactions were predicted by Multiwfn and Visual Molecular Dynamics (VMD), and novel visualization studies of weak interactions were applied to theoretical studies. The modified MnFe-LDH encapsulated by La nanospheres has a strong adsorption capacity for phosphate adsorption. Therefore, the modified QLa@MnFe-LDH was expected to become an effective adsorption material for phosphorus removal. [ABSTRACT FROM AUTHOR]