First-Principles Study of Lithium Cobalt Spinel Oxides: Correlating Structure and Electrochemistry

Kim, Soo; Hegde, Vinay I.; Yao, Zhenpeng; Lu, Zhi; Amsler, Maximilian; He, Jiangang; Hao, Shiqiang; Croy, Jason R.; Lee, Eungje; Thackeray, Michael M.; Wolverton, Chris

doi:10.1021/acsami.8b00394

Title: First-Principles Study of Lithium Cobalt Spinel Oxides: Correlating Structure and Electrochemistry

Journal Article · Wed Apr 04 00:00:00 EDT 2018 · ACS Applied Materials and Interfaces

DOI:https://doi.org/10.1021/acsami.8b00394· OSTI ID:1461501

Kim, Soo ^[1]; Hegde, Vinay I. ^[1];

^[1]; Lu, Zhi ^[1];

^[1];

^[1]; Hao, Shiqiang ^[1];

^[2]; Lee, Eungje ^[2]; Thackeray, Michael M. ^[2];

^[1]

Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering
Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division

Embedding a lithiated cobalt oxide spinel (Li₂Co₂O₄, or LiCoO₂) component or a nickel-substituted Li2Co_1-xNixO₂ analogue in structurally integrated cathodes such as xLi₂MnO₃.(1-x)LiM'O₂ (M' = Ni/Co/Mn) has been recently proposed as an approach to advance the performance of lithium-ion batteries. Here, we first revisit the phase stability and electrochemical performance of LiCoO₂ synthesized at different temperatures using density functional theory calculations. Consistent with previous studies, we find that the occurrence of low- and high-temperature structures (i.e., cubic lithiated spinel LT-LiCoO₂; or Li₂Co₂O₄ (Fd$$\overline{3m}$$) vs trigonal-layered HT-LiCoO₂ (R$$\overline{3m}$$), respectively) can be explained by a small difference in the free energy between these 20 30 40 50 60 70 80 26 two compounds. Additionally, the observed voltage profile of a Li/LiCoO₂ cell for both cubic and trigonal phases of LiCoO₂, as well as the migration barrier for lithium diffusion from an octahedral (O_h) site to a tetrahedral site (T_d) in Fd$$\overline{3m}$$ LT-Li_1-xCoO₂, has been calculated to help understand the complex electrochemical charge/discharge processes. A search of LiCo_xM_1-xO₂ lithiated spinel (M' = Ni or Mn) structures and compositions is conducted to extend the exploration of the chemical space of Li-Co-Mn-Ni-O electrode materials. We predict a new lithiated spinel material, LiNi_0.8125Co_0.1875O₂ (Fd$$\overline{3m}$$), with a composition close to that of commercial, layered LiNi_0.8Co_0.05Al_0.05O₂, which may have the potential for exploitation in structurally integrated, layered spinel cathodes for next generation lithium-ion batteries.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Electrical Energy Storage (CEES)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); National Science Foundation (NSF); Dow Chemical Company; Swiss National Science Foundation (SNSF)

Grant/Contract Number:: AC02-06CH11357; OCI-1053575; AC02-05CH11231

OSTI ID:: 1461501

Journal Information:: ACS Applied Materials and Interfaces, Vol. 10, Issue 16; ISSN 1944-8244

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 25 works

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25 ENERGY STORAGE
lithium cobalt oxide
lithium-ion battery
materials discovery
migration barrier
overlithiated spinel
overpotential
structural search

Title: First-Principles Study of Lithium Cobalt Spinel Oxides: Correlating Structure and Electrochemistry

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