Silicon, carbon, boron nitride nanocages and their halogen doped derivatives as anodes in metal-ion battery

The capacities of C₈₀, F–C₈₀, Br–C₈₀, Ge₈₀, F–Ge₈₀, Br–Ge₈₀, Si₆₀, F–Si₆₀, Cl–Si₆₀, C₆₀, F–C₆₀, Cl–C₆₀, B₃₀N₃₀, F–B₃₀N₃₀ and Cl–B₃₀N₃₀ nanocages in batteries have been examined to propose the acceptable anode materials. The E_cohesive and E_adsorption of C₈₀, F–C₈₀, Br–C₈₀, Ge₈₀, F–Ge₈₀, Br–Ge₈₀, Si₆₀, F–Si₆₀, Cl–Si₆₀, C₆₀, F–C₆₀, Cl–C₆₀, B₃₀N₃₀, F–B₃₀N₃₀ and Cl–B₃₀N₃₀ nanocages have been calculated. The E_adsorption of F, Br and Cl on C₈₀, Ge₈₀, Si₆₀, C₆₀, B₃₀N₃₀ are −9.02, −9.32, −9.70, −9.90, −8.03, −8.24, −7.73, −7.99, −8.32 and −8.49 eV, respectively. Results shown that the F, Cl and Br doped on nanocages can be increased the E_cohesive and stability of nanocages. The Ge₈₀, Si₆₀ and B₃₀N₃₀ nanocages in batteries have higher capacities than C₆₀ nanocage. The V_cell of C₈₀, F–C₈₀, Br–C₈₀, Ge₈₀, F–Ge₈₀, Br–Ge₈₀, Si₆₀, F–Si₆₀, Cl–Si₆₀, C₆₀, F–C₆₀, Cl–C₆₀, B₃₀N₃₀, F–B₃₀N₃₀ and Cl–B₃₀N₃₀ nanocages in Li- and K-ion batteries are 2.55, 2.59, 2.61, 2.71, 2.75, 2.78, 2.25, 2.29, 2.31, 2.18, 2.22, 2.24, 2.32, 2.36 and 2.38 V, respectively. The Mg-ion batteries have higher capacities than K- and Li-ion batteries. The F, Cl and Br doped on nanocages have the highest V_cell and C_theory values. The F–Si₆₀, Cl–Si₆₀, F–B₃₀N₃₀ and Cl–B₃₀N₃₀ are proposed as effective materials to utilize in Li-, Mg- and K-ion batteries.