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

Qie, Yu; Liu, Junyi; Wang, Shuo; Sun, Qiang; Jena, Puru

doi:10.1039/c8ta11276b

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

Journal Article · Tue Jan 01 00:00:00 EST 2019 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/c8ta11276b· OSTI ID:1610322

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Peking Univ., Beijing (China)
Peking Univ., Beijing (China); Virginia Commonwealth Univ., Richmond, VA (United States)
Virginia Commonwealth Univ., Richmond, VA (United States)

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.

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Research Organization:: Virginia Commonwealth Univ., Richmond, VA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: FG02-96ER45579

OSTI ID:: 1610322

Alternate ID(s):: OSTI ID: 1495253

Journal Information:: Journal of Materials Chemistry. A, Vol. 7, Issue 10; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 63 works

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