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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur
KFM 25: Materials for Storage and Conversion of Energy (joint session MM/KFM)
KFM 25.3: Vortrag
Donnerstag, 21. März 2024, 12:15–12:30, C 264
Understanding Anion-trapping in composite solid-state electrolytes with active ceramic fillers — •Mauricio Bonilla1, Henry Cortes1, Ernesto Marinero2, Javier Carrasco3,4, and Elena Akhmatskaya1,4 — 1BCAM - Basque Center for Applied Mathematics, Bilbao, Spain — 2School of Materials Engineering, Neil Armstrong Hall of Engineering, Purdue University, West Lafayette, IN, USA — 3Centre for Cooperative Research on Alternative Energies (CIC energiGUNE), Basque Research and Technology Alliance (BRTA), Vitoria-Gasteiz, Spain — 4IKERBASQUE, Basque Foundation for Science, Bilbao, Spain
Developing high-performance solid-state electrolytes (SSEs) is a key step in the development of safe and efficient solid-state batteries. Composite SSEs (cSSEs) comprising active particles dispersed in an ion-conducting polymer matrix constitute a promising strategy to obtain higher ionic conductivity (IC), and interfacial and mechanical stability than single-phase SSEs. Recent experiments showed that garnet particles enhance the IC of cSSEs and that this effect can be tuned through aliovalent doping. However, the underlying mechanism is not well understood. Here, we use an enhanced hybrid Monte Carlo technique and MD simulations to bridge this gap. By focusing on the cSSEs comprising Ga-doped Li7La3Zr2O12 particles in a polyethylene oxide (PEO) + LiC2F6NO4S2 (LiTFSI) matrix, we show how the dynamic electrostatic trapping of TFSI− anions leads to IC enhancement by increasing the Li+ transference number. Moreover, we show that such enhancement can be modulated through the Ga dopant content.
Keywords: Solid State Batteries; Composite Electrolytes; Anion Trapping; Molecular Dynamics; Hybrid Monte Carlo