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
- 49Citations
- 17Captures
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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.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S1385894721045538; http://dx.doi.org/10.1016/j.cej.2021.132977; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85117328618&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S1385894721045538; https://dx.doi.org/10.1016/j.cej.2021.132977
Elsevier BV
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