Selective Adsorption of Sr(II) from Aqueous Solution by Na₃FePO₄CO₃: Experimental and DFT Studies

The efficient segregation of radioactive nuclides from low-level radioactive liquid waste (LLRW) is paramount for nuclear emergency protocols and waste minimization. Here, we synthesized Na₃FePO₄CO₃ (NFPC) via a one-pot hydrothermal method and applied it for the first time to the selective separation of Sr²⁺ from simulated LLRW. Static adsorption experimental results indicated that the distribution coefficient K remained above 5000 mL·g^-1, even when the concentration of interfering ions was more than 40 times that of Sr²⁺. Furthermore, the removal efficiency of Sr²⁺ showed no significant change within the pH range of 4 to 9. The adsorption of Sr²⁺ fitted the pseudo-second-order kinetic model and the Langmuir isotherm model, with an equilibrium time of 36 min and a maximum adsorption capacity of 99.6 mg·g^-1. Notably, the adsorption capacity was observed to increment marginally with an elevation in temperature. Characterization analyses and density functional theory (DFT) calculations elucidated the adsorption mechanism, demonstrating that Sr²⁺ initially engaged in an ion exchange reaction with Na⁺. Subsequently, Sr²⁺ coordinated with four oxygen atoms on the NFPC (100) facet, establishing a robust Sr-O bond via orbital hybridization.