Synthesis of β-Tricalcium Phosphate/PEG 6000 Composite by Novel Dissolution/Precipitation Method: Optimization of the Adsorption Process Using a Factorial Design-DFT and Molecular Dynamic

We propose the synthesis of a tricalcium phosphate and PEG 6000 composite for use in the removal of dangerous metal ions from wastewater using a unique method of synthesis dissolution precipitation. The efficiency of the composite's adsorption toward Pb2+ and other harmful metal ions found in sewage was evaluated using FTIR, XRD, and SEM composite analysis as a function of adsorbent dose, temperature, pH, time, and starting metal ion. According to the experimentally determined results, the pseudo-second order's value of R-2 (0.914-0.943) is larger than the pseudo-first-order's (0.913-0.968) on the beta-TCP and beta-TCP-PEG 6000, respectively. The calculated q(e) values (12.592-12.452 mg/g) are reasonably close to the measured q(e) values for TCP and TCP-PEG 6000, which range from 90.160 to 100.736 mg/g. Thermodynamic findings support the spontaneous metal attachment to the composite's receptor regions. The results of the DFT show that the Pb2+ ion has a significant interaction with the TCP/PEG6000 surface. This is the case even though the Pb2+ ions are far smaller than the TCP/PEG 6000 molecule. The results presented here are supported by evidence acquired from experiments. The novelty of this study is, tricalcium phosphate (TCP) has a crystalline structure and is composed of calcium ions (Ca2+) and phosphate ions (PO43-). In the TCP crystal structure, the calcium ions occupy the hexagonal layers, and the phosphate ions occupy the tetrahedral interstitial sites between the hexagonal layers. The TCP crystal structure can accommodate substitutions of calcium or phosphate ions with other ions, which can lead to variations in its properties and applications.