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.