Combined molecular dynamics simulations and experimental studies of the removal of cationic dyes on the eco-friendly adsorbent of activated carbon decorated montmorillonite Mt@AC.

In recent years, the combination of experimental and theoretical study to explain adsorbate/adsorbent interactions has attracted the attention of researchers. In this context, this work aims to study the adsorption of two cationic dyes, namely methylene blue (MB) and crystal violet (CV), on a green adsorbent Montmorillonite@activated carbon (Mt@AC) composite and to explain the adsorption behavior of each dye by the molecular dynamics (MD) simulation method. The eco-friendly nanocomposite Mt@AC is synthesized and characterized by the analysis methods: XRD, FTIR, BET, TGA/DTA, SEM-EDS, EDS-mapping and zeta potential. The experimental results of adsorption equilibrium show that the adsorption of the two dyes is well suited to the Langmuir adsorption model. The maximum adsorption capacity of the two dyes reaches 801.7 mg g-1 for methylene blue and 1110.8 mg g-1 for crystal violet. The experimental kinetics data fit well with a pseudo-first order kinetic model for the two dyes with coefficient of determination R 2 close to unity, non-linear chi-square χ 2 close to zero and lower Root Mean Square Error RMSE (R 2 → 1 and χ 2 → 0, RMSE lower). Molecular dynamic simulations are run to gain insights on the adsorption process. According to the RDF analysis and interaction energy calculations, the obtained results reveal a better affinity of the CV molecule with both the AC sheet and montmorillonite framework as compared with MB. This finding suggests that CV is adsorbed to a larger extent onto the nanocomposite material which is in good agreement with the adsorption isothermal experiment observations.

Copper nickel co-impregnation of Moroccan yellow clay as promising catalysts for the catalytic wet peroxide oxidation of caffeine.

Copper and nickel were incorporated into the prepared yellow clay (YC) using one of the most widely used methods, for the preparation of heterogeneous catalysts, which is the wet impregnation method (IPM) and its application as a heterogeneous catalyst for Caffeine (CAF). Several catalysts Cooper Nickel's Catalysts (Cu-Ni) were applied to the yellow clay with different weight ratio of Cu and Ni, in order to explore the role of both metals during the catalytic oxidation process CWPO. Furthermore, the CuNi-YC catalysts, were characterized by X-ray diffraction (XRD), X-ray fluorescence (XRF), Langmuir's surface area, Brunauer Emmett Teller (BET), scanning electron microscope (SEM) and inductively Coupled Plasma-Atomic Emission Spectrometry (ICP-AES), so as to get a better understanding concerning the catalytic activity's behavior of CuNi-YC catalysts. The optimization of the catalytic activity's effects on the different weight ratios of Cu and Ni, temperature and H2O2 were also examined, using Box-Behnken Response Surface Methodology RSM to enhance the CAF conversion. The analysis of variances (ANOVA) demonstrates that Box-Behnken model was valid and the CAF conversion reached 86.16%, when H2O2 dosage was equal to 0.15 mol.L-1, copper impregnated (10%) and temperature value attained 60 °C. In addition, the regeneration of catalyst's cycles under the optimum conditions, indicated the higher stability up to four cycles without a considerable reduction in its conversion performance.