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Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
Published on: June 9, 2023
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Alleviating oxygen evolution from Li-excess oxide materials through theory-guided surface protection.
Yongwoo Shin1,2, Wang Hay Kan1,3, Muratahan Aykol1,4
1Energy Storage and Distributed Resources Division, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.
Nature Communications
|November 4, 2018
Summary
This study identifies optimal cation dopants for Li-excess cathodes to enhance oxygen retention. Tantalum doping in Li1.3Nb0.3Mn0.4O2 improved electrochemical performance and reduced oxygen release.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- Li-excess cathodes offer higher energy density for Li-ion batteries.
- Surface oxygen release during the first cycle hinders performance by increasing impedance.
Purpose of the Study:
- To computationally screen for cation dopants that improve surface oxygen retention in Li-excess cathodes.
- To identify promising dopants for enhanced electrochemical performance.
Main Methods:
- Utilized first-principles Density Functional Theory (DFT) for systematic dopant screening.
- Screened transition metals, post-transition metals, and metalloids.
- Synthesized and electrochemically tested a Tantalum-doped cathode (Li1.3Nb0.3Mn0.4O2) for validation.
Main Results:
- DFT screening identified Os, Sb, Ru, Ir, and Ta as high-ranking dopants.
- Electronic structure analysis rationalized the performance of top candidates.
- Ta-doped Li1.3Nb0.3Mn0.4O2 exhibited improved initial electrochemical performance.
- Significantly reduced oxygen evolution was observed in the Ta-doped material.
Conclusions:
- Computational screening effectively identifies dopants for improving Li-excess cathode stability.
- Tantalum doping is a viable strategy to mitigate oxygen release and enhance performance.
- This approach accelerates the development of advanced Li-ion battery materials.
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