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    DFT computation-assisted design and synthesis of trisodium nickel triphosphate: Crystal structure, vibrational study, electronic properties and application in wastewater purification
    (Elsevier, 2025) Zerrouk, Mohammed; Er-rajy, Mohammed; Azzaoui, Khalil; Sabbahi, Rachid; Hanbali, Ghadir; Jodeh, Shehdeh; Alshahateet, Solhe F.
    The compound trisodium nickel triphosphate, Na3NiP3O10.12H2O, reported by Azzaoui et al., was successfully resynthesized and recharacterized in this study using the wet chemistry method. Its crystal structure was confirmed through infrared spectroscopy and X-ray diffraction. Thermal stability was assessed using thermogravimetric analysis (TGA) and differential thermal analysis (DTA). The SEM image shows and confirms the micropores and a rough surface and then BET analysis reveals a high surface area of 13.7040 m2/g and significant microporosity. The optimal molecular geometry and infrared intensity were calculated using Density Functional Theory (DFT) with the B3LYP functional and LanL2DZ basis set. The compound was tested as an adsorbent for methylene blue dye in aqueous solution. Adsorption studies showed that Na3NiP3O10.12H2O gave a 93.75% removal efficiency confirming its effectiveness as an adsorbent. The adsorption kinetics were best described by a pseudo-second-order model, exhibiting a higher correlation coefficient compared to the pseudo- first-order model. Equilibrium adsorption data fit well with the Langmuir isotherm, indicating monolayer adsorption behavior. Additionally, DFT calculations were performed to investigate the interactions governing the adsorption process on trisodium nickel triphosphate. The electronic density of states and the electronic band structure of the optimized compound were also analyzed to provide further insights into its adsorption mechanism. Hirshfeld surfaces (HS) and their corresponding two-dimensional fingerprint plots were employed to analyze and quantify the percentage contributions of various intermolecular interactions within the crystal packing.