| Autor: |
Noormohammadbeigi, Motahareh, Shamlouei, HamidReza, Kamalinahad, Saeedeh, Ghasemkhani, Alireza |
| Předmět: |
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| Zdroj: |
Journal of Inorganic & Organometallic Polymers & Materials; Mar2021, Vol. 31 Issue 3, p1006-1014, 9p |
| Abstrakt: |
DFT calculations at the B3LYP-D3/6-31G (d) level of theory was employed to study the possibility of the Ca12O12 nanocluster in Li and Na atom/ion batteries. For this reason, the interaction of Ca12O12 nanocluster with Li/Na atoms and Li+/Na+ cations was calculated. Based on results the adsorption energies for two Li+/Na+ cations are considerably higher than their corresponding atomic species. Eg value of Ca12O12 nanocluster slightly increases in adsorption of Li/Na atomic forms while it was narrowed as consequence of the cationic forms adsorption. The values obtained for the cell voltage of Li/Ca12O12 and Na/Ca12O12 were 1.82 and 2.49 V respectively which show that Ca12O12 may be appropriate for application in both lithium and sodium ion-batteries. Moreover, the cell voltage of Na@Ca12O12 is considerably high which shows that this nanocluster is highly beneficial for storage performance ion batteries. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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