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#6923. Optimized orbital occupancy of transition metal in spinel Ni-Co oxides with heteroatom doping for Aprotic Li-O2 battery
| January 2027 | publication date |
| Proposal available till | 30-05-2025 |
| 4 total number of authors per manuscript | 0 $ |
| The title of the journal is available only for the authors who have already paid for |
| Journal’s subject area: |
| Industrial and Manufacturing Engineering; Environmental Chemistry; Chemical Engineering (all); Chemistry (all); |
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Abstract:
Li-O2 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 (Li2O2), 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-O2 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 eg 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 eg 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-O2 cells.
Keywords:
Electrocatalyst; Li-O2 battery; Ni-Co oxide; Oxygen electrode; Structure modification
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Abstract:
Li-O2 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 (Li2O2), 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-O2 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 eg 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 eg 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-O2 cells.
Keywords:
Electrocatalyst; Li-O2 battery; Ni-Co oxide; Oxygen electrode; Structure modification
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