Issue 39, 2016

Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study

Abstract

Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na3Zr2Si2PO12. Four possible elementary processes are addressed: three inner-chain and one inter-chain processes. In inner-chain processes, Na tends to move inside the Na diffusion chain, while Na moves across the Na diffusion chain in the inter-chain process. The activation energies for the inner-chain and inter-chain processes are 230 meV and 260 meV, respectively. By combining possible elementary processes, three preferable pathways along a, b, and c directions are found.

Graphical abstract: Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study

Article information

Article type
Paper
Submitted
25 Jul 2016
Accepted
30 Aug 2016
First published
31 Aug 2016

Phys. Chem. Chem. Phys., 2016,18, 27226-27231

Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study

K. M. Bui, V. A. Dinh, S. Okada and T. Ohno, Phys. Chem. Chem. Phys., 2016, 18, 27226 DOI: 10.1039/C6CP05164B

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