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Tetragonal C24: a topological nodal-surface semimetal with potential as an anode material for sodium ion batteries

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Abstract

Na-ion batteries, as an alternative to Li-ion batteries, have gained increasing attention due to the abundance of sodium and its low cost. In the present work, we prepare a 3D porous carbon material by inserting hexagonal carbon rings into sp3 C–C bonds in a previously established 3D-(4,4) lattice, termed tC24. Ab initio calculations uncover that not only is tC24 thermally, dynamically and mechanically stable, but it also exhibits a unique electronic band structure with two topological nodal surfaces traversing through the whole Brillouin zone. More importantly, tC24 is the first all carbon topological nodal-surface semimetal for Na-ion batteries, exhibiting a high theoretical capacity of 232.65 mA h g−1, a low diffusion energy barrier for Na ions, an appropriate average voltage of 0.54 V and a negligible volume change (∼0.94%) during charging/discharging operation. These properties provide tC24 with a potentially long cycling life when used as an anode material for Na-ion batteries.

Graphical abstract: Tetragonal C24: a topological nodal-surface semimetal with potential as an anode material for sodium ion batteries

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Publication details

The article was received on 23 Nov 2018, accepted on 10 Feb 2019 and first published on 11 Feb 2019


Article type: Paper
DOI: 10.1039/C8TA11276B
Citation: J. Mater. Chem. A, 2019, Advance Article

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    Tetragonal C24: a topological nodal-surface semimetal with potential as an anode material for sodium ion batteries

    Y. Qie, J. Liu, S. Wang, Q. Sun and P. Jena, J. Mater. Chem. A, 2019, Advance Article , DOI: 10.1039/C8TA11276B

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