Unravelling the alkali transport properties in nanocrystalline A(3)OX (A = Li, Na, X = Cl, Br) solid state electrolytes. A theoretical prediction

L Van Duong and MT Nguyen and YA Zulueta, RSC ADVANCES, 12, 20029-20036 (2022).

DOI: 10.1039/d2ra03370d

Transport properties of the halogeno-alkali oxides A(3)OX (A = Li, Na, X = Cl, Br) nanocrystalline samples with the presence of n-ary sumation 3(111) grain boundaries were computed using large-scale molecular dynamic simulations. Results on the diffusion/conduction process show that these nanocrystalline samples are characterized with higher activation energies as compared to previous theoretical studies, but closer to experiment. Such a performance can be attributed to the larger atomic density at the n-ary sumation 3(111) grain boundary regions within the nanocrystals. Despite a minor deterioration of transport properties of the mixed cation Li2NaOX and Na2LiOX samples, these halogeno-alkali oxides can also be considered as good inorganic solid electrolytes in both Li- and Na-ion batteries.

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