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Discovery of a high-pressure phase of rutile-like CoO2 and its potential as a cathode material

Abstract

Due to the structure failure of CoO2 layered geometry, there has been considerable efforts to improve the reversible capacity of commercial LiCoO2 cathode material. Using a global structure search, we have discovered a rutile-like CoO2 phase as the ground state at 50 GPa. The material is thermally, mechanically and dynamically stable, even after removing the pressure. We show that, when lithiated, this LiCoO2 material can serve as an improved cathode material for Li-ion battery. Its many advantages include good structure stability against transition metal migration and oxygen loss, one-dimensional channelchannels for Li ion diffusion with variable energy barriers (0.36~0.86 eV), enhanced ionic mobility, and good intrinsic electronic conductivity brought about by its metallic band structure. Furthermore, with a voltage platform of 3.2-3.8V, it provides better voltage stability than conventional layered cathode materials (> 4.0V). All these features demonstrate that the non-layered CoO2 phase synthesized at high pressure would be a promising cathode material, going beyond the currently used layered phase.

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Publication details

The article was received on 19 Jun 2018, accepted on 02 Aug 2018 and first published on 06 Aug 2018


Article type: Paper
DOI: 10.1039/C8TA05840G
Citation: J. Mater. Chem. A, 2018, Accepted Manuscript
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    Discovery of a high-pressure phase of rutile-like CoO2 and its potential as a cathode material

    S. Wang, J. Liu, Y. Qie, S. Gong, Q. Sun and P. Jena, J. Mater. Chem. A, 2018, Accepted Manuscript , DOI: 10.1039/C8TA05840G

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