A theoretical study on the application of different carbonaceous nanostructures in K-ion batteries
Monatshefte fur Chemie, ISSN: 0026-9247, Vol: 151, Issue: 9, Page: 1329-1336
2020
- 8Citations
- 3Captures
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Article Description
The possible usage of different carbon nanostructures, including C nanocage, carbon nanotube (CNT), and hexa-peri-hexabenzocoronene nanographene (HBC) is studied in the anode of K-ion batteries (KIBs) by DFT calculations. Based on the calculations, both of K and K species preferentially adsorb on the center of a hexagon of the studied nanostructures. The results show that the underlying mechanism of the K adsorption is the cation-π interaction, and by increasing the curvature of the adsorbents the interaction becomes weaker. When the curvature is reduced, the adsorption energy of the K atom becomes more positive and the adsorption mechanism changes from ionic to nonionic. This study suggests that the mechanism of the strength of K interaction and the structure curvature are the main factors in determining the cell voltage (U) of the KIBs. The C cage generates a negative U which is physically meaningless, and it cannot be used as an anode material. The CNT produces a very small U of 0.09 V, while the HBC is suggested to be a proper nanostructure for use in the KIBs because of its large U about 1.45 V. Graphic abstract: [Figure not available: see fulltext.]
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85089656533&origin=inward; http://dx.doi.org/10.1007/s00706-020-02659-6; https://link.springer.com/10.1007/s00706-020-02659-6; https://link.springer.com/content/pdf/10.1007/s00706-020-02659-6.pdf; https://link.springer.com/article/10.1007/s00706-020-02659-6/fulltext.html; https://dx.doi.org/10.1007/s00706-020-02659-6; https://link.springer.com/article/10.1007/s00706-020-02659-6
Springer Science and Business Media LLC
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