Enhanced Uranium Extraction via Charge Dynamics and Interfacial Polarization in MoS2/GO Heterojunction Electrodes

Abstract The removal of uranyl ions (UO 2 2+ ) from water is challenging due to their chemical stability, low concentrations, complex water matrix, and technical limitations in extraction and separation. Herein, a novel molybdenum disulfide/graphene oxide heterojunction (MoS 2 /GO‐H) is developed, serving as an effective electrode for capacitive deionization (CDI). By combining the inherent advantages of electroadsorption and electrocatalysis, an innovative electroadsorption‐electrocatalysis system (EES) strategy is introduced. This system utilizes interface polarization at the MoS 2 and GO interface, creating an additional electric field that significantly influences carrier behavior. The MoS 2 /GO‐H electrode, with its extraordinary adsorption capacity of 805.57 mg g −1 under optimal conditions, effectively treated uranium‐laden wastewater from a mine, achieving over 90% removal efficiency despite the presence of numerous competing ions at concentrations significantly higher than UO 2 2+ . Employing density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations, it is found that the MoS 2 /GO‐H total charge density at the Fermi level, enhanced by interfacial polarization, surpasses that of separate MoS 2 and GO, markedly boosting conductivity and electrocatalytic effectiveness.