Feasibility of Ca12O12 Nanocluster in Lithium and Sodium Atom/Ion Batteries: DFT Study

被引：0
作者：
Motahareh Noormohammadbeigi
HamidReza Shamlouei
Saeedeh Kamalinahad
Alireza Ghasemkhani
机构：
[1] Payame Noor University (PNU),Department of Chemistry
[2] Lorestan University,Chemistry Department, Faculty of Science
[3] Independent Researcher,undefined
来源：
Journal of Inorganic and Organometallic Polymers and Materials | 2021年 / 31卷
关键词：
Ca; O; nanocluster; Lithium; Sodium; Battery; DFT;
D O I：
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摘要：
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.
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页码：1006 / 1014
页数：8
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