Si48, SiNT(7, 0), B24N24 and BNNT(7, 0) as Acceptable Anode Materials in Mg-ion Batteries

Abstract

Here, the capacities of S-C₄₈, S-C-nanotube, S-B₂₄N₂₄ and S-BN-nanotube in Mg-ion and Na-ion batteries are investigated. The E_cohesive of Si₄₈, C₄₈, S-C₄₈, B₂₄N₂₄, S-B₂₄N₂₄, CNT(7, 0), S-CNT(7, 0), BNNT(7, 0) and S-BNNT(7, 0) are -5.86, -5.98, -6.24, -6.35, -6.47, -6.60, -6.88 and -7.01 eV in gas phase. The electrochemical parameters of Si₄₈, C₄₈, C-nanotube, B₂₄N₂₄, BN-nanotube, S-C₄₈, S-C-nanotube, S-B₂₄N₂₄ and S-BN-nanotube in batteries are calculated. The V_cell and C_theory of Si₄₈, C₄₈, CNT, B₂₄N₂₄, BNNT, S-C₄₈, S-CNT, S-B₂₄N₂₄ and S-BNNT in Mg-ion batteries are higher than Na-ion batteries. Results demonstrated that the V_cell and C_theory of C₄₈, S-C₄₈, B₂₄N₂₄, S-B₂₄N₂₄, CNT(7, 0), S-CNT(7, 0), BNNT(7, 0) and S-BNNT(7, 0) in batteries are higher than corresponding values of Si-nanotubes, C-nanocages and Si-nanocages, C-nanotubes, C-nanocages and BN-nanocages and BN-nanotubes. Results indicated that the S-C₄₈, S-B₂₄N₂₄, S-CNT(7, 0) and S-BNNT(7, 0) have acceptable capacities in metal-ion batteries. Finally, the S-Si₄₈, S-BNNT(7, 0) and S-CNT(7, 0) are proposed to utilize in batteries.