Nanocages (Si72, Cl-Si72, Br-Si72, C72, Cl-C72, Br-C72, B36P36, Cl-B36P36, Br-B36P36) as Anodes in Mg-ion Battery and Na-ion Battery

Abstract

Here, the capacities of Si₇₂, C₇₂ and B₃₆P₃₆ nanocages as electrodes various types of batteries are investigated by theoretical models. The effects of water and halogen adoption on capacities of Si₇₂, C₇₂ and B₃₆P₃₆ nanocages as electrodes various types of batteries are examined. Results have shown that the V_cell values of Si₇₂, Cl-Si₇₂, Br-Si₇₂, C₇₂, Cl-C₇₂, Br-C₇₂, B₃₆P₃₆, Cl-B₃₆P₃₆, Br-B₃₆P₃₆ nanocages in Mg-ion batteries are 3.58, 3.65, 3.68, 3.81, 3.88, 3.91, 4.05, 4.12 and 4.16 V, respectively. The C_theory values of Si₇₂, Cl-Si₇₂, Br-Si₇₂, C₇₂, Cl-C₇₂, Br-C₇₂, B₃₆P₃₆, Cl-B₃₆P₃₆, Br-B₃₆P₃₆ nanocages as anodes in Mg-ion batteries are 896, 910, 919, 953, 969, 978, 1013, 1031 and 1040 mAhg⁻¹, respectively. The BP nanocages and their halogen doped derivatives have higher V_cell and C_theory than corresponding other studied nanocages. Finally, the Cl-B₃₆P₃₆ and Br-B₃₆P₃₆ nanocages are suggested as new materials as anodes in batteries with acceptable performances.