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Optimized orbital occupancy of transition metal in spinel Ni-Co oxides with heteroatom doping for Aprotic Li-O 2 battery

Chemical Engineering Journal, ISSN: 1385-8947, Vol: 430, Page: 132977
2022
  • 49
    Citations
  • 0
    Usage
  • 17
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    49
    • Citation Indexes
      49
  • Captures
    17

Article Description

Li-O 2 battery is one of the most attractive energy storage technologies because of its extremely high energy density (3500 Wh kg −1 ). However, the main limitation of the battery is the high energy barrier during the formation and decomposition of the discharge product (Li 2 O 2 ), which results in a series of problems such as large overpotential and poor cycle stability. Herein, the Fe-doped spinel Ni-Co oxides are employed as the cathode catalyst to decrease the energy barrier of the oxygen electrode reactions in Li-O 2 battery. The batteries with Fe-doped Ni-Co oxides deliver a large discharge specific capacity of 16,727 mAh g −1 and remarkable durability of over 790 h at current density of 500 mA g −1. Based on the density functional theory (DFT) calculation, the optimized performance is attributed to the near-unity e g electron occupancy (1.32) in transition metal atom for iron-doped Ni-Co oxide as compared to that for undoped Ni-Co oxide (1.64). The near-unity e g electron occupancy can increase the covalency of transition metal-oxygen bonds and finally enhance the electrocatalytic activity. This study is helpful for deeply understanding the relationship between the surface electronic structure and catalytic activity of oxygen electrocatalysts in Li-O 2 cells.

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