Structure–reliability relationships in UiO-66(Fe/Zr)-NH₂ functionalized porous separators for lithium–sulfur batteries

Suleiman Ibrahim Mohammad, Asokan Vasudevan, Usamah Sayed, Zaurbekov Igilik, Vipulsinh Rajput, Manveet Singh, Ranveer Singh, Pardeep Singh Bains, Diyor Abdurakhmanov, Shayan Amiri

2026

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DOI 10.1016/j.mtcomm.2026.115951
Data confidence 70 medium
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Abstract

Metal–organic frameworks (MOFs) have attracted considerable attention as functional porous materials for energy-storage applications owing to their tunable pore architectures, high surface areas, and versatile interfacial properties. Among them, UiO-66(Fe/Zr)-NH₂ represents a promising platform for engineering advanced separator coatings in lithium–sulfur batteries. However, the relationship between porous coating architecture and long-term structural reliability remains insufficiently understood. In this work, structure–reliability relationships in UiO-66(Fe/Zr)-NH₂-functionalized porous separators are systematically investigated through a coupled interfacial durability framework. The effects of coating thickness (3–10 μm), effective coating modulus (0.3–8.0 GPa), swelling strain (0–1.5%), and interfacial fracture energy (0.2–10 J m⁻²) on stress localization, damage evolution, and delamination susceptibility are quantified. The results suggest that interfacial fracture energy is the primary parameter governing structural stability, while porous coating architecture strongly influences stress accumulation and damage propagation. Increasing the coating thickness from 3 to 10 μm increases the delamination risk index from 0.26 to 1.39, indicating a transition from stable to failure-prone conditions. In contrast, enhanced interfacial toughness significantly improves thermal and mechanical robustness, increasing the critical damage-initiation temperature from 64 °C to above 150 °C. Reliability maps establish distinct safe, conditionally stable, and failure-prone domains, providing quantitative design criteria for porous MOF-based separator systems. The findings highlight how porous structure, interfacial integrity, and mechanical durability are intrinsically linked and offer new insights for the development of advanced MOF-functionalized materials for energy-storage applications.