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

چکیده مقاله

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. E_g 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. © 2020, Springer Science+Business Media, LLC, part of Springer Nature.