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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 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.
- Authors:
-
[1];
[1];
[1];
[2]
- Peking Univ., Beijing (China)
- Virginia Commonwealth Univ., Richmond, VA (United States); Peking Univ., Beijing (China)
- Publication Date:
- Research Org.:
- Virginia Commonwealth Univ., Richmond, VA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1610321
- Alternate Identifier(s):
- OSTI ID: 1466069
- Grant/Contract Number:
- FG02-96ER45579
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Journal of Materials Chemistry. A
- Additional Journal Information:
- Journal Volume: 6; Journal Issue: 38; Journal ID: ISSN 2050-7488
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Energy & Fuels; Materials Science; Cathode material; LiCoO2; High pressure; DFT calculations
Citation Formats
Wang, Shuo, Liu, Junyi, Qie, Yu, Gong, Sheng, Sun, Qiang, and Jena, Puru. Discovery of a high-pressure phase of rutile-like CoO2 and its potential as a cathode material. United States: N. p., 2018.
Web. doi:10.1039/c8ta05840g.
Wang, Shuo, Liu, Junyi, Qie, Yu, Gong, Sheng, Sun, Qiang, & Jena, Puru. Discovery of a high-pressure phase of rutile-like CoO2 and its potential as a cathode material. United States. https://doi.org/10.1039/c8ta05840g
Wang, Shuo, Liu, Junyi, Qie, Yu, Gong, Sheng, Sun, Qiang, and Jena, Puru. 2018.
"Discovery of a high-pressure phase of rutile-like CoO2 and its potential as a cathode material". United States. https://doi.org/10.1039/c8ta05840g. https://www.osti.gov/servlets/purl/1610321.
@article{osti_1610321,
title = {Discovery of a high-pressure phase of rutile-like CoO2 and its potential as a cathode material},
author = {Wang, Shuo and Liu, Junyi and Qie, Yu and Gong, Sheng and Sun, Qiang and Jena, Puru},
abstractNote = {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.},
doi = {10.1039/c8ta05840g},
url = {https://www.osti.gov/biblio/1610321},
journal = {Journal of Materials Chemistry. A},
issn = {2050-7488},
number = 38,
volume = 6,
place = {United States},
year = {Mon Aug 06 00:00:00 EDT 2018},
month = {Mon Aug 06 00:00:00 EDT 2018}
}
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