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Issue 12, 2017
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SiS nanosheets as a promising anode material for Li-ion batteries: a computational study

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Abstract

Recently, a two-dimensional Pma2-SiS monolayer has been predicted to show promising electronic properties [Nano Lett., 2015, 16, 1110]. However, it is suggested that Pma2-SiS is not suitable as an anode for Li-ion batteries [J. Power Sources, 2016, 331, 391]. By employing density functional theory calculations, we find that an ultrahigh theoretical specific capacity of 893.4 mA h g−1 can be achieved in Pma2-SiS due to the strong bonding between Li and the S atoms released from Si–S bond breakage. Additionally, the low barrier of Li-diffusion (0.08 eV) along the Si–Si bond direction and the moderate average voltage (1.12 V) of the Li intercalation suggest that Pma2-SiS is promising as an anode material for Li-ion battery applications.

Graphical abstract: SiS nanosheets as a promising anode material for Li-ion batteries: a computational study

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Publication details

The article was received on 18 Jan 2017, accepted on 15 Feb 2017 and first published on 23 Feb 2017


Article type: Paper
DOI: 10.1039/C7CP00379J
Citation: Phys. Chem. Chem. Phys., 2017,19, 8563-8567
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    SiS nanosheets as a promising anode material for Li-ion batteries: a computational study

    Q. Kong, W. Feng, Q. Wang, L. Gan and C. Sun, Phys. Chem. Chem. Phys., 2017, 19, 8563
    DOI: 10.1039/C7CP00379J

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