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Confining Li⁺ Solvation in Core–Shell Metal–Organic Frameworks for Stable Lithium Metal Batteries at 100 °C

2026/01/05 by Minh Hai Nguyen, J. Shin, Meeree Kim +3 · 1 voice
Engineering · #Advanced Battery Materials and Technologies #Advancements in Battery Materials #Extraction and Separation Processes

paper · doi:10.1007/s40820-025-01988-7

openalex publication_date 2026/01/05 · openalex created_date 2026/01/05 · openalex updated_date 2026/07/29

Abstract

The practical deployment of lithium metal batteries remains severely constrained, especially under elevated temperatures. Although metal-organic frameworks (MOFs) improve the thermal stability of liquid electrolytes by capturing them in well-ordered sub-nanopores, interparticle voids between MOF particles readily absorb liquid electrolyte, obscuring our understanding of the intrinsic role of nanopores in directing Li⁺ transport. To address this challenge, we introduce a one-dimensional (1D) MOF model architecture that eliminates interparticle effects and enables direct observation of Li⁺ solvation and de-solvation dynamics. Comparative studies of 1D HKUST-1 and ZIF-8 uncover distinct transport behaviors, supported by both experimental measurements and neural network potential-based molecular dynamics simulations. Building on these insights, we construct a hierarchical core-shell MOF architecture by integrating ZIF-8 (core) and HKUST-1 (shell) onto a hybrid fiber scaffold. This design harnesses the complementary strengths of both MOFs to achieve continuous ion pathways, directional Li⁺ conduction, and improved thermal and electrochemical resilience.

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