DFT and comparative adsorption study of NiO, MnO, and Mn 2 NiO 4 nanomaterials for the removal of amaranth dye from synthetic water.

In the current study, NiO nanoparticles, MnO nanoparticles, and Mn 2 NiO 4 nanocomposites (Ni-NPs, Mn-NPs and MN-NCs, respectively) were synthesized using a facile hydrothermal method, and their performance in the removal of amaranth (AM) dye from synthetic wastewater was compared. XRD, FTIR spectroscopy, SEM, BET analysis, and TGA were performed to characterize the produced catalysts. The effect of pertinent parameters, including pH, dosage of catalysts, temperature, and shaking speed on the uptake of AM was investigated through batch experiments. The MN-NCs showed ultrafast and high efficiency for AM removal compared to their counter parts Mn-NPs and Ni-NPs. Under ideal conditions, the highest adsorption efficiencies of AM onto Ni-NPs, Mn-NPs, and MN-NCs were calculated to be 80.50%, 93.85%, and 98.50%, respectively. The Langmuir isotherm fitted the experimental data of AM removal better as shown by the higher values of r 2 , compared to the Freundlich isotherm, indicating monolayer type adsorption of AM. According to kinetic analyses, the adsorption of AM was best described by the pseudo-second-order kinetic model. Further, regeneration/recycling studies showed that MN-NCs retained 79% adsorption efficiency after four cycles. DFT experiments were also conducted to gain a deeper understanding of the process and behavior of AM adsorption. In conclusion, as Ni-NPs, Mn-NPs, and MN-NCs adsorb AM predominantly via electrostatic interaction, they can be applied for the removal of both cationic and anionic dyes by controlling the pH factor.