Striking impact of Na insertion on structural and electronic properties of the electrode material Na 2+x V 6 O 16

The Na V O structure is a promising material for sodium ion batteries due to a significant capacity and stability at high current rates, but its cycle stability for Na application is significantly lower than that obtained with Li (de-)insertion. In this work, we present the results of density functi...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2016-12, Vol.28 (48), p.485501
Main Authors: Le Bacq, O, Jakse, N, Pasturel, A
Format: Article
Language:English
Subjects:
Chemical Sciences
Material chemistry
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Summary:The Na V O structure is a promising material for sodium ion batteries due to a significant capacity and stability at high current rates, but its cycle stability for Na application is significantly lower than that obtained with Li (de-)insertion. In this work, we present the results of density functional theory (DFT) calculations on the structural and electronic properties of Na V O compounds up to x  =  2. As x increases, we evidence a strong deformation of the tetrahedral sites occupied by sodium ions, leading to new highly stable sites for these inserted ions at x  =  2. Comparing with Li V O , we demonstrate that the stability of these new Na sites can be attributed to the electrostatic interactions between sodium ions and atoms of the host structure, the evolution of the oxidation degree of Vanadium atoms being another indicator of such effects.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/28/48/485501