A first principles study of spinel ZnFe2O4 for electrode materials in lithium-ion batteries

Guo, Haoyue; Zhang, Yiman; Marschilok, Amy C.; Takeuchi, Kenneth J.; Takeuchi, Esther S.; Liu, Ping

doi:10.1039/C7CP04590E

A first principles study of spinel ZnFe₂O₄ for electrode materials in lithium-ion batteries

Journal Article · Wed Sep 06 00:00:00 EDT 2017 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C7CP04590E· OSTI ID:1466612

Guo, Haoyue ^[1]; Zhang, Yiman ^[1]; ^[1]; Takeuchi, Kenneth J. ^[1]; ^[2]; ^[2]

Stony Brook Univ., NY (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States); Stony Brook Univ., NY (United States)

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 structures of stable intermediates identified by the DFT calculations are in good agreement with the experimental values. Our results highlight the importance of the interplay among Li, O^2-, Fe³⁺ and Zn²⁺ in enabling the high performance as LIB materials.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Lab. (BNL), Upton, NY (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Mesoscale Transport Properties (m2M)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0012704

OSTI ID:: 1466612

Report Number(s):: BNL--207958-2018-JAAM

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 38 Vol. 19; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Rationalization of Diversity in Spinel MgFe ₂ O ₄ Surfaces Guo, Haoyue; Marschilok, Amy C.; Takeuchi, Kenneth J. Advanced Materials Interfaces, Vol. 6, Issue 22 https://doi.org/10.1002/admi.201901218	journal	September 2019
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Probing enhanced lithium-ion transport kinetics in 2D holey nanoarchitectured electrodes Zhang, Xiao; Bruck, Andrea M.; Zhu, Yue Nano Futures, Vol. 2, Issue 3 https://doi.org/10.1088/2399-1984/aada90	journal	August 2018
Incorporation of Alloy-de-Alloy Phase with Conversion Based Manganese Oxide to Enable High and Stable Capacity and Density Functional Theory Study of CdMn ₂ O ₄ Sahoo, Asit; Deka, Bhrigumoni; Sharma, Yogesh Journal of The Electrochemical Society, Vol. 165, Issue 9 https://doi.org/10.1149/2.0101809jes	journal	January 2018

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