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Alleviating oxygen evolution from Li-excess oxide materials through theory-guided surface protection

Author

Listed:
  • Yongwoo Shin

    (Lawrence Berkeley National Laboratory
    Samsung Research America)

  • Wang Hay Kan

    (Lawrence Berkeley National Laboratory
    Chinese Academy of Sciences)

  • Muratahan Aykol

    (Lawrence Berkeley National Laboratory
    Toyota Research Institute)

  • Joseph K. Papp

    (University of California)

  • Bryan D. McCloskey

    (Lawrence Berkeley National Laboratory
    University of California)

  • Guoying Chen

    (Lawrence Berkeley National Laboratory)

  • Kristin A. Persson

    (Lawrence Berkeley National Laboratory
    University of California, Berkeley)

Abstract

Li-excess cathodes comprise one of the most promising avenues for increasing the energy density of current Li-ion technology. However, the first-cycle surface oxygen release in these materials causes cation densification and structural reconstruction of the surface region, leading to encumbered ionic transport and increased impedance. In this work, we use the first principles Density Functional Theory to systematically screen for optimal cation dopants to improve oxygen-retention at the surface. The initial dopant set includes all transition metal, post-transition metal, and metalloid elements. Our screening identifies Os, Sb, Ru, Ir, or Ta as high-ranking dopants considering the combined criteria, and rationalization based on the electronic structure of the top candidates are presented. To validate the theoretical screening, a Ta-doped Li1.3Nb0.3Mn0.4O2 cathode was synthesized and shown to present initial improved electrochemical performance as well as significantly reduced oxygen evolution, as compared with the pristine, un-doped, system.

Suggested Citation

  • Yongwoo Shin & Wang Hay Kan & Muratahan Aykol & Joseph K. Papp & Bryan D. McCloskey & Guoying Chen & Kristin A. Persson, 2018. "Alleviating oxygen evolution from Li-excess oxide materials through theory-guided surface protection," Nature Communications, Nature, vol. 9(1), pages 1-8, December.
    • Handle: RePEc:nat:natcom:v:9:y:2018:i:1:d:10.1038_s41467-018-07080-6
    DOI: 10.1038/s41467-018-07080-6
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