Removal of radioactive elements from nuclear wastewater using metal–organic frameworks: a comprehensive analysis using DFT and meta-analysis

Abstract

Metal–organic frameworks (MOFs) have great potential in nuclear wastewater treatment. In this study, based on research data from 2016 to 2025, the structural properties of various types of MOFs and their complexes were systematically evaluated, highlighting performance differences under different experimental conditions, with special emphasis on the central role of structural stability. The mechanism by which solvation in aqueous media influences the stability of MOFs was revealed by combining density-functional theory (DFT) calculations with experimental data validation. Through a comparative parametric analysis of 25 key studies, it was found that the adsorption efficiency of MOFs for radioactive elements is closely related to their synthesis method and environmental conditions. It is further suggested that the stability, reproducibility, and adsorption capacity of the materials can be significantly enhanced by modification, while reducing environmental risks. This study also evaluates the commercialization prospects and eco-friendliness of MOF materials and provides a theoretical basis for the secondary utilization of radioactive metal cations, aiming to provide scientific references for the design of MOF materials targeting the removal of radioactive ions and their application in the remediation of complex natural water bodies.