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Issue 13, 2020
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Computational investigation of chalcogenide spinel conductors for all-solid-state Mg batteries

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Abstract

Seven MgLn2X4 (Ln = lanthanoid, X = S, Se) spinels are calculated with density functional theory to have low barriers for Mg migration (<380 meV) and are stable or nearly stable (within 50 meV per atom of stability with respect to competing structures and compositions). As the size of the Ln increases, Mg mobility is found to increase, but stability in the spinel structure is found to decrease.

Graphical abstract: Computational investigation of chalcogenide spinel conductors for all-solid-state Mg batteries

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Article information


Submitted
06 Dec 2019
Accepted
13 Jan 2020
First published
16 Jan 2020

Chem. Commun., 2020,56, 1952-1955
Article type
Communication

Computational investigation of chalcogenide spinel conductors for all-solid-state Mg batteries

J. Koettgen, C. J. Bartel and G. Ceder, Chem. Commun., 2020, 56, 1952
DOI: 10.1039/C9CC09510A

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