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

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 Ecohesive 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 Vcell and Ctheory 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 Vcell and Ctheory 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.