Electrospun MOF-808/X Composite Membranes for Efficient Catalytic Hydrolysis of Nerve Agent Simulant

The Zr-based metal–organic frameworks (Zr-MOFs) exhibit remarkable catalytic efficacy in the detoxification of nerve agents and their simulants. However, their practical military applications remain limited due to the poor processability inherent to their powder morphology. In this study, we fabricated a flexible hierarchical FeCoOx@PAN@MOF-808-IMDC composite fiber membrane with synergistic catalytic effects through a two-step fabrication strategy: (1) in situ growth of MOF-808 on electrospun FeCoOx@PAN fibers, followed by (2) postsynthetic modification with 4,5-imidazoledicarboxylic acid (IMDC) ligands. Density functional theory (DFT) calculations reveal that IMDC grafting reduces both the adsorption energy of DMNP on Zr clusters and the activation barrier for bond cleavage, leading to significantly accelerated reaction rates. Consequently, the optimized FeCoOx@PAN@MOF-808-IMDC exhibits exceptional DMNP hydrolysis performance, achieving complete conversion within 1 min and an ultrafast half-life of 6 s, along with high durability. This work effectively addresses the application limitations of powdered Zr-MOFs in protective systems and provides a viable pathway for integrating MOF materials into protective equipment for nerve agent detoxification.