Na Superionic Conductor-Type LiZr2(PO4)3 as a Promising Solid Electrolyte for Use in All-Solid-State Li Metal Batteries

Abstract

All-solid-state Li-ion batteries are of considerable interest as safer alternatives to Li-ion batteries containing flammable organic electrolytes. To date, however, achieving sufficient charging and discharging rates, in addition to capacity, at room temperature using these all-solid-state batteries has been challenging. To overcome these issues, material simulations and informatics investigations of a relatively new Na superionic conductor (NASICON)-type LiZr2(PO4)3 (LZP) electrolyte were conducted to elucidate its characteristics and material functions. The following thermodynamic and/or kinetic properties of NASICON-type Li-ion conductive oxides were investigated with respect to the crystal structure using mainly materials simulation and informatics approaches: 1) the electrochemical stabilities of LZP materials with respect to Li metal and 2) Li-ion conductivities in the bulk and at the grain boundaries. An efficient materials informatics search method was employed to optimise the material functions of the LZP electrolyte via Bayesian optimisation. This study should promote the application of LZP in all-solid-state batteries for use in technologies such as mobile devices and electric vehicles and enable more complex composition and process control.

Article information

Article type
Feature Article
Submitted
17 Mar 2022
Accepted
05 Aug 2022
First published
05 Aug 2022
This article is Open Access
Creative Commons BY license

Chem. Commun., 2022, Accepted Manuscript

Na Superionic Conductor-Type LiZr2(PO4)3 as a Promising Solid Electrolyte for Use in All-Solid-State Li Metal Batteries

M. Nakayama, K. Nakano, M. Harada, N. Tanibata, T. Hayami, Y. Noda, R. Kobayashi, M. Karasuyama, I. Takeuchi and M. Kotobuki, Chem. Commun., 2022, Accepted Manuscript , DOI: 10.1039/D2CC01526A

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