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

• Published in: Journal of materials chemistry. A, Materials for energy and sustainability Materials for energy and sustainability, 2019, Vol.7 (10), p.5733-5739
• Main Authors: Yu, Qie, Liu, Junyi, Wang, Shuo, Sun, Qiang, Jena, Puru
• Format: Article
• Language: English
• Subjects: Anodes; Batteries; Brillouin zones; Carbon; Chemistry; Diffusion barriers; Electrode materials; Energy & Fuels; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Lithium-ion batteries; Materials Science; Porous materials; Rechargeable batteries; Sodium; Sodium-ion batteries
• ISSN: 2050-7488; 2050-7496
• DOI: 10.1039/c8ta11276b

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.