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First Principles Study of Spinel ZnFe2O4 as Electrode Materials in Lithium-Ion Batteries

Abstract

Zinc ferrite (ZnFe2O4) is a perspective lithium ion battery material, owing to its large theoretical capacity (1000 mAh/g). Here, we report a density functional study of the discharge process at early stage from ZnFe2O4 up to LixZnFe2O4 (x = 2), aiming to provide fundamental understanding of the mechanism. According to our calculations, with x increasing up to 1 the intercalation of Li+ ions prefer octahedral 16c sites, which is accompanied by Zn2+ ion displacement from tetrahedral 8a sites to 16c sites starting at x = 0.25 and the gain in stability; while the stability decreases for 1 < x ≤ 2 due to the occupation of Li+ ions at the less active tetrahedral 8a/48f/8b sites. The open-circuit voltages estimated based on the stable intermediate structures optimized by the DFT calculations are in good agreement with the experimental values. Our results highlight the importance of the interplay among Li, O2-, Fe3+ and Zn2+ in enabling the high performance as LIB materials.

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Publication details

The article was received on 07 Jul 2017, accepted on 06 Sep 2017 and first published on 06 Sep 2017


Article type: Paper
DOI: 10.1039/C7CP04590E
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    First Principles Study of Spinel ZnFe2O4 as Electrode Materials in Lithium-Ion Batteries

    H. Guo, Y. Zhang, A. C. Marschilok, K. J. Takeuchi, E. S. Takeuchi and P. Liu, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP04590E

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