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001032476 005__ 20250310131240.0
001032476 0247_ $$2doi$$a10.1021/acs.chemmater.4c02281
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001032476 1001_ $$0P:(DE-HGF)0$$aHartel, Johannes$$b0
001032476 245__ $$aInvestigating the Influence of Transition Metal Substitution in Lithium Argyrodites on Structure, Transport, and Solid-State Battery Performance
001032476 260__ $$aWashington, DC$$bAmerican Chemical Society$$c2024
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001032476 500__ $$aFESTBATT funded by the Bundesministerium für Bildung und Forschung (BMBF; project 03XP0430F), Deutsche Forschungsgemeinschaft under project number 459785385
001032476 520__ $$aLithium argyrodites have gained significant attention as candidates for solid electrolytes in solid-state batteries due to their superior ionic conductivities and favorable mechanical properties. However, during charging, oxidative decomposition reactions occur at the interface between the solid electrolyte and cathode active material, which impede cell performance. In this study, transition metal substitution of the solid electrolyte is investigated with the intention of tuning the composition of the cathode electrolyte interphase (CEI) and thereby improving the cycling performance. Hence, the $Li_{5.5–2x}Zn_xPS_{4.5}Cl_{1.5}$ (0 ≤ x ≤ 0.15) and $Li_{6–2x}Zn_xPS_5Br$ (0 ≤ x ≤ 0.15) substitution series are investigated to elucidate how substitution affects structure, $Li^+$ transport, and the performance of the materials as catholytes in solid-state batteries. Corefinement of the neutron and powder X-ray diffraction data unveils the occupation of $Li^+$ positions by $Zn^{2+}$. This leads to blocking of $Li^+$ transport pathways within the $Li^+$ cages causing a decrease of ionic conductivities along with increasing activation energies for $Li^+$ transport. By using a combination of cycling experiments, impedance spectroscopy and X-ray photoelectron spectroscopy, the composition of the CEI and the state-of-charge dependence of the CEI growth when using $Li_{5.5–2x}Zn_xPS_{4.5}Cl_{1.5}$|NCM-83 composites was investigated in half-cells, revealing that $Zn^{2+}$ substitution leads to faster decomposition kinetics and affects the CEI composition. Overall, this work explores the influence of Li+ substitution by $Zn^{2+}$ on structure and transport in lithium argyrodites and the potential of transition metal substitutions as means to tune the kinetics of CEI growth, the CEI composition, and thereby cell performance.
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001032476 7001_ $$00000-0003-0455-3051$$aBanik, Ananya$$b1
001032476 7001_ $$0P:(DE-HGF)0$$aAli, Md Yusuf$$b2
001032476 7001_ $$0P:(DE-HGF)0$$aHelm, Bianca$$b3
001032476 7001_ $$0P:(DE-HGF)0$$aStrotmann, Kyra$$b4
001032476 7001_ $$0P:(DE-HGF)0$$aFaka, Vasiliki$$b5
001032476 7001_ $$0P:(DE-HGF)0$$aMaus, Oliver$$b6
001032476 7001_ $$0P:(DE-Juel1)172659$$aLi, Cheng$$b7
001032476 7001_ $$0P:(DE-HGF)0$$aWiggers, Hartmut$$b8
001032476 7001_ $$0P:(DE-Juel1)184735$$aZeier, Wolfgang$$b9$$eCorresponding author$$ufzj
001032476 773__ $$0PERI:(DE-600)1500399-1$$a10.1021/acs.chemmater.4c02281$$gVol. 36, no. 21, p. 10731 - 10745$$n21$$p10731 - 10745$$tChemistry of materials$$v36$$x0897-4756$$y2024
001032476 8564_ $$uhttps://juser.fz-juelich.de/record/1032476/files/revised_manuscript.pdf$$yPublished on 2024-11-02. Available in OpenAccess from 2025-11-02.
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