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

Wang, Shuo; Liu, Junyi; Qie, Yu; Gong, Sheng; Sun, Qiang; Jena, Puru

doi:10.1039/c8ta05840g

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

Journal Article · Mon Aug 06 00:00:00 EDT 2018 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/c8ta05840g· OSTI ID:1610321

^[1];

^[1]; Qie, Yu ^[1]; Gong, Sheng ^[1];

^[1];

^[2]

Peking Univ., Beijing (China)
Virginia Commonwealth Univ., Richmond, VA (United States); Peking Univ., Beijing (China)

Due to the structural failure of layered CoO₂, there has been considerable effort to improve the reversible capacity of commercial LiCoO₂ cathode materials. Using a global structural 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 batteries. Its many advantages include good structural stability against transition metal migration and oxygen loss, one-dimensional channels 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 3.2–3.8 V, it provides better stability against conventional carbonate solvents than conventional layered cathode materials (>4.0 V). All these features demonstrate that the non-layered CoO₂ phase synthesized at high pressure would be a promising cathode material, providing a performance beyond that of the currently used layered phase.

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Research Organization:: Virginia Commonwealth Univ., Richmond, VA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: FG02-96ER45579

OSTI ID:: 1610321

Alternate ID(s):: OSTI ID: 1466069

Journal Information:: Journal of Materials Chemistry. A, Vol. 6, Issue 38; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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