F, Cl, Br Doped Ge44 and Al22P22 Nanocages As Anode Electrode Materials of Li, Na, and K ion Batteries

Abstract

In this study, the potential of Ge₄₄ and Al₂₂P₂₂ as anode electrodes of Li-ion, Na-ion, and K-ion batteries were investigated via density functional theory. The effect of halogen doping of Ge₄₄ and Al₂₂P₂₂ on ability of metal-ion battery was examined. Obtained results shown that Al₂₂P₂₂ as anode electrode in metal-ion batteries has higher potential than Ge₄₄. Calculated results shown that K-ion battery has higher cell voltage and higher performance than Li-ion and Na-ion batteries. Results display that halogen doping increase the cell voltage and performance of studied metal-ion batteries. Calculated results indicated that F‑doped metal-ion batteries have higher cell voltage and higher performance than Cl- and Br-doped metal-ion batteries. Finally it can be concluded that F-doped Al₂₁P₂₂ as anode electrode in K-ion battery has the highest performance.