Molecular Level Design of Conjugated Polymers Based on a Synergistic Adsorption-Photocatalytic Strategy for Efficient Uranium Capture

Conjugated microporous polymers (CMPs) are potential materials for removing radioactive contaminants due to their unique properties. Herein, we designed and synthesized a series of CMPs at the molecular level by modifying the electron transport bridge and incorporating acceptor units based on the synergistic adsorption-photocatalysis strategy. The obtained CMPs exhibit a strong affinity for uranium, and their more homogeneous electronic structure becomes more efficient D-π-A electron transport chain contribute to a lower exciton dissociation energy. Further electronic excitation analysis based on time-varying density functional theory shows that the electron-hole distribution and intramolecular charge transfer of the CMPs are significantly optimized, thus enhancing photocatalytic activity. This study enhances the performance of the adsorption-photocatalytic uranium trapping strategy by precisely modulating in the synthesis and provides theoretical guidance for developing materials for treating nuclear pollution.