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

Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na 3 Zr 2 Si 2 PO 12 . Four possible elementary processes are addressed: three inner-chain and one inter-chain processes. In inn...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2016-10, Vol.18 (39), p.27226-27231
Main Authors: Bui, Kieu My, Dinh, Van An, Okada, Susumu, Ohno, Takahisa
Format: Article
Language:English
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Summary:Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na 3 Zr 2 Si 2 PO 12 . 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. Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na 3 Zr 2 Si 2 PO 12 .
ISSN:1463-9076
1463-9084
DOI:10.1039/c6cp05164b