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Yttrium–Sodium Halides as Promising Solid-State Electrolytes with High Ionic Conductivity and Stability for Na-Ion Batteries
journal contribution
posted on 2020-04-16, 20:48 authored by Yu Qie, Shuo Wang, Sijie Fu, Huanhuan Xie, Qiang Sun, Puru JenaAll-solid-state sodium-ion
batteries (ASIBs) are promising candidates
for large-scale energy storage applications. To build such a battery
system, efficient solid-state electrolytes (SSEs) with high sodium
ionic conductivity at room temperature and good electrochemical stability
as well as interface compatibility are required. In this work, using
density functional theory combined with molecular dynamics simulation
and a phase diagram, we have studied the potential of yttrium halide-based
materials (Na3YX6, where X = Cl or Br) with
inherent cation vacancies as diffusion carriers for solid electrolytes
in ASIBs. A great balance between electrochemical stability and ionic
conductivity found in these two systems overcomes the shortcomings
of sulfide- and oxide-based SSEs. In particular, these two materials
show Na+ conductivities of 0.77 and 0.44 mS cm–1 at 300 K and wide electrochemical windows of 0.51–3.75 and
0.57–3.36 V, and good interfacial stability with Na metal anode
and high-potential polyanion (fluoro)phosphate cathode materials,
respectively. These features make halide-based materials promising
efficient solid-state electrolytes for Na-ion batteries.