Density Functional Theory analysis and molecular dynamic simulation to understand the mechanism of hazardous dyes adsorption onto cellulose in aqueous solution.

This work examines the use of cellulose in the elimination of anionic dye, indigo carmine and methyl red, from aqueous media. Theoretical analyses revealed that the examined compounds had several reactive sites that encouraged dyes to adhere to the cellulose surface, and molecular dynamics simulations demonstrated that this adsorption occurred flat-lying on the cellulose (200) surface. However, it has been discovered that the reactivity of individual molecules is limited in its ability to foretell the effectiveness and characteristics of compound adsorption on cellulose.

Recent trends in magnetic spinel ferrites and their composites as heterogeneous Fenton-like catalysts: A review.

In recent years, there has been a growing interest in utilizing spinel ferrite and their nanocomposites as Fenton-like catalysts. The use of these materials offers numerous advantages, including ability to efficiently degrade pollutants and potential for long-term and repeated use facilitated by their magnetic properties that make them easily recoverable. The remarkable catalytic properties, stability, and reusability of these materials make them highly attractive for researchers.

Fabrication of novel magnetic MgCuFeO/SiO/CeO nanocomposite synthesized by a simple ultrasonic-assisted route for organic dye removal using Fenton-like reaction.

Fenton-like degradation of contaminants is considered to be a feasible method for eliminating environmental pollution. In this study, a novel ternary MgCuFeO/SiO/CeO nanocomposite was fabricated using a novel ultrasonic-assisted technique, and investigated as a Fenton-like catalyst for the removal of tartrazine (TRZ) dye. The nanocomposite was synthesized by first coating the SiO shell around the MgCuFeO core via a Stöber-like process to form MgCuFeO/SiO.

Improvement of photocatalytic degradation of methyl orange by impregnation of natural clay with nickel: optimization using the Box-Behnken design (BBD).

In this research work, the photocatalytic degradation of methyl orange dye was studied on nickel oxide supported on a natural Moroccan clay (Ni/NC). These catalysts have been prepared by dry impregnation of a nickel nitrate solution with different weight percentages (5, 10, 20% NiO). Experimental responses were obtained by a Box-Behnken (BBD) experimental design by varying the catalyst mass, solution pH, and initial dye concentration at three levels (low, medium, and high).

A combined molecular dynamic simulation, DFT calculations, and experimental study of the eriochrome black T dye adsorption onto chitosan in aqueous solutions.

This study aims to evaluate and understand the adsorption of eriochrome black T (EB) by chitosan extracted from local shrimp shells under different experimental conditions. Chitosan samples were characterized by XRD, SEM, and FTIR. Experimental results indicate that the process was pH-dependent with a high adsorption capacity in acidic medium.