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First-principles study of Na insertion at SiC and TiO2 anatase surfaces for Na-ion battery design

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Abstract

First-principles study of Na insertion in the surfaces of (001), (100), and (101) of titanium dioxide (TiO2) anatase and silicon carbide (SiC) is carried out by using density functional theory (DFT) method. From the results of the insertion energy calculation, the (001) surface of TiO2 anatase and the (101) surface of SiC insertion are chosen as the preferred surfaces for the Na insertion. The electronic properties of the preferred surfaces of TiO2 anatase and SiC are studied from the band structure and density of states calculation to infer the effect of Na atom insertion in enhancing the electronic conductivity. In addition, molecular dynamics simulation is also done to study the movement rate of Na atom in the (001) surface of TiO2 anatase and (101) surface of SiC surface and the results show that (101) surface of SiC is a better choice for usage as an anode material in Na-ion batteries.

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Authors and Affiliations

  1. Department of Physics and Research Centre, Lady Doak College, Madurai, 625 002, India

    S. Vijayalakshmi, K. Amirtha Srinidhi & R. S. Dharshinipriya

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  1. S. Vijayalakshmi
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  2. K. Amirtha Srinidhi
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  3. R. S. Dharshinipriya
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Correspondence to S. Vijayalakshmi.

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Vijayalakshmi, S., Srinidhi, K.A. & Dharshinipriya, R.S. First-principles study of Na insertion at SiC and TiO2 anatase surfaces for Na-ion battery design. Indian J Phys 97, 1109–1115 (2023). https://doi.org/10.1007/s12648-022-02461-6

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  • DOI: https://doi.org/10.1007/s12648-022-02461-6

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