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Theoretical Prediction of LiScO2 Nanosheet as Cathode Material for Li-O2 Battery

Abstract

Our previous study (J. Mater. Chem. A, 2018, 6, 3171-3180) theoretically predicted that the scandium oxide (ScO2) monolayer can deliver high specific capacity and energy density as the active material of the lithium-ion (Li-ion) battery, but the voltage will drop below 0.5 V when ScO2 is lithiated to LiScO2 during the discharge process. The current study predicts that the discharge product LiScO2 in the Li–ion battery mode can potentially work as the host material of Li-O2 batteries. It is found that the adsorption of O2 on the LiScO2 substrate is energetically favored. The LiScO2 substrate can also provide strong affinities to molecular LiO2 and Li2O2 species. It is interesting to find that the presence of O2 molecule can oxidize the pre-adsorbed Li2O2 molecule and result in two LiO2 molecules. Hence, the final discharge product of the Li-O2 battery using LiScO2 cathode is expected to be the crystalline-like LiO2 layer. The discharge voltage related to forming a LiO2 layer on the LiScO2 substrate is 3.50 V vs. Li+/Li according to the present theoretical calculation.

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Publication details

The article was received on 18 Mar 2018, accepted on 10 Aug 2018 and first published on 11 Aug 2018


Article type: Paper
DOI: 10.1039/C8CP01756E
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Theoretical Prediction of LiScO2 Nanosheet as Cathode Material for Li-O2 Battery

    Z. Liu, H. Deng, S. Zhang, W. Hu and F. Gao, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP01756E

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