Coordination Li diffusion chemistry in NASICON Li1.5Al0.5Ge1.5(PO4)3 solid electrolyte

نویسندگان

چکیده

The NASICON Al-doped LiGe2(PO4)3 (Li1.5Al0.5Ge1.5(PO4)3: LAGP) is one of the promising solid electrolytes that intensively optimized in solid-state Li-ion batteries. However, its underlying fast diffusion kinetic has not been fully understood yet. In this context, density functional theory (DFT) calculations were performed to comprehend migration behaviors LAGP, especially under emergence metastable interstitial sites by doped Al-ions transform an interlaced and multi-ionic concerted hopping mechanisms. sluggish lattice 6b are driven accelerate itinerate strong Coulombic repulsion 36f Li-ions LAGP lattice. Moreover, energy barrier further decreases for with Li/Al antisite, which, however, could also deteriorate conducting performance amount increasing a critical value. These important findings uncover regulation inter-connected channels crucial outstanding conductors may shed light on future design high-performance electrolyte state batteries

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ژورنال

عنوان ژورنال: Solid State Ionics

سال: 2022

ISSN: ['0167-2738', '1872-7689']

DOI: https://doi.org/10.1016/j.ssi.2022.115947