Possibility of C38 and Si19Ge19 nanocages in anode of metal ion batteries: Computational examination

Abstract

In this study, the potential of C₃₈ and Si₁₉Ge₁₉ as anode electrodes of Li-ion, Na-ion and K-ion batteries via density functional theory was investigated. Obtained results showed that Si₁₉Ge₁₉ as anode electrode in metal-ion batteries has higher potential than C₃₈ ca 0.18 V. Calculated results illustrated that K-ion battery has higher cell voltage and higher performance than Li-ion and Na-ion batteries ca 0.15 and 0.31 V, respectively. Results showed that halogen adoption increased the cell voltage of studied metal-ion batteries ca 1.5-2.2 V. Results show that, V_cell values of studied metal-ion batteries in water are higher than gas phase ca 0.46 V. Finally it can be concluded that F-doped Si₁₈Ge₁₉ as anode electrode in K-ion battery has the highest performance and it can be proposed as novel metal-ion batteries with high performance.