Journal
CHEMICAL PHYSICS LETTERS
Volume 764, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2020.138241
Keywords
C24N24 fullerene; Open-circuit voltage; Alkali metal-ion batteries; Alkali earth metal-ion batteries; DFT calculations
Funding
- Shahid Chamran University of Ahvaz, Ahvaz, Iran [SCU.SC98.285]
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DFT calculations indicate that C24N24 cavernous nitride fullerene shows promising potential as an anode material for metal-ion batteries, with high storage capacities and suitability for alkali and alkali earth metal-ion batteries.
DFT calculations were carried out to determine the potential application of C24N24 cavernous nitride fullerene for the anode electrode for (Li/Na/K/Mg/Ca)-ion batteries (MIBs). Calculated results suggest the C24N24 fullerene as a promising anode material for all these metal-ion batteries. Furthermore, all six cavities of C24N24 fullerene can be decorated by metals, and the storage capacities of 516 and 258 mAh g(-1) are obtained for this fullerene. Consequently, both high cell voltages an storage capacity suggest the C24N24 fullerene as an appropriate anode material for alkali and alkali earth metal-ion batteries.
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