Investigation of potentials of $\hbox {C}_{30}$ and $\hbox {Ge}_{30}$ as anode in metal-ion batteries

Abstract

Performances of $\hbox {C}_{30}$ and $\hbox {Ge}_{30}$ nanocages for anode electrodes in metal-ion battery (MI-B) are studied. Abilities of halogens (F, Br and Cl) adsorption on $\hbox {C}_{30}$ and $\hbox {Ge}_{30}$ potential for anode electrodes of MI-Bs were investigated. Gibbs free energy, voltage of cell, adsorption energy and orbital energy values of studied complexes were calculated and were compared. Results displayed the $V_{\mathrm{cell}}$ of $\hbox {K-Ge}_{30}$ was higher than Na- and $\hbox {Li-Ge}_{30}$ 0.15 and 0.29 V. $V_{\mathrm{cell}}$ of K, Na and Li on $\hbox {Ge}_{30}$ were higher than $\hbox {C}_{30}$ 0.18, 0.17 and 0.15 V. The $\hbox {G}_{\mathrm{ad}}$ of halogens (F, Br and Cl) on $\hbox {Ge}_{30}$ were higher than $\hbox {C}_{30}$ 5.19, 4.63 and 4.91 eV. $V_{\mathrm{cell}}$ of K-halogen-, Na-halogen- and $\hbox {Li-halogen-Ge}_{30}$ are higher than $\hbox {C}_{30}$ 0.39, 0.36 and 0.32 V. $\hbox {G}_{\mathrm{ad}}$ of 2, 3 and 4 halogens (F, Br and Cl) on $\hbox {Ge}_{30}$ are higher than $\hbox {C}_{30}$ ca 5.12, 3.29 and 4.64 eV, respectively. Finally, the $\hbox {F-Ge}_{29}$ with high performance and $V_{\mathrm{cell}}$ was proposed as anode electrode of potassium ion battery.