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Issue 7, 2018
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A first-principles investigation of the ScO2 monolayer as the cathode material for alkali metal-ion batteries

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Abstract

Electrode host materials play a critical role in determining the electrochemical performance of the energy storage devices such as alkali metal-ion batteries. Cathode host materials are expected to provide good electronic and ionic conductivity, improved specific capacity and high discharge voltage. Two-dimensional (2D) transition metal dichalcogenides are competitive candidates as cathode materials due to their unique structure which can enhance ion diffusion and storage. In this study, a first-principles approach is used to investigate the H-ScO2 monolayer as the cathode host material for alkali metal-ion batteries. It is found that the H-ScO2 monolayer can deliver capacities of 348 mA h g−1, 348 mA h g−1 and 435 mA h g−1 for Li, Na and K storage, respectively, when the cutoff voltage of the discharge process is set to 1 V. During the discharge process, the averaged open circuit voltages are 4.15 V, 3.29 V and 2.89 V for Li-ion, Na-ion and K-ion batteries, respectively. The diffusion barriers of alkali metal atoms on the ScO2 monolayer are less than 0.43 eV. It can be inferred that the ScO2 monolayer is helpful for achieving high-voltage and high-capacity batteries with fast diffusion kinetics. Although the pristine H-ScO2 monolayer is a semiconductor, intermediate products during the discharge process always show half-metallic and metallic properties, which is also beneficial for increasing the electrical conductivity of the cathode.

Graphical abstract: A first-principles investigation of the ScO2 monolayer as the cathode material for alkali metal-ion batteries

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Publication details

The article was received on 21 Nov 2017, accepted on 17 Jan 2018 and first published on 17 Jan 2018


Article type: Paper
DOI: 10.1039/C7TA10233J
Citation: J. Mater. Chem. A, 2018,6, 3171-3180
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    A first-principles investigation of the ScO2 monolayer as the cathode material for alkali metal-ion batteries

    Z. Liu, H. Deng, S. Zhang, W. Hu and F. Gao, J. Mater. Chem. A, 2018, 6, 3171
    DOI: 10.1039/C7TA10233J

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