BPCPPDYSOE21 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 22: Poster Session III - Charged Soft Matter and Theory and Simulation

CPP 22.2: Poster

Mittwoch, 24. März 2021, 16:30–18:30, CPPp

Structural and Dynamic Insights in the Conduction of Lithium-Ionic-Liquid Mixtures in Nanoporous MOFs as Solid-State Electrolyte — Micaela Vazquez¹, •Modan Liu², Zejun Zhang¹, Abhinav Chandresh¹, Anemar Bruno Kanj¹, Wolfgang Wenzel², and Lars Heinke¹ — ¹Institute of Functional Interfaces, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, Germany — ²Institute of Nanotechnology, Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, Germany

Metal-organic framework (MOF) based separators in Li-ion-battery (LIB) help stabilize the solid electrolyte interphase and strongly affect the battery performance. The mobility and conduction of the Lithium-ion and organic ionic liquids (ILs) in these materials is crucially dependent on the MOF structures and the IL loading factors.

Here, via both experiments and all-atom molecular dynamics (MD) simulations, we observe complex conduction behaviors of Li-IL in the MOF with loading and composition dependence, particularly the presence of Li-ion prevents the conductivity collapse at high IL loading. MD reveals a vehicular transport for the IL and a Grotthuss-like conduction for Li-ions. At small pore fillings, the Li conduction is limited by the large separation between anions. At high pore fillings, the conduction is governed by the bunching of IL. In contrast to the Li-free IL, the bunching effect is attenuated by the formation of charge-neutral Li-anion complexes, which results in a tremendously increased conductivity at maximum filling. This tuning mechanism may contribute to development of advanced batteries.