Magnesiation of bare and halides encapsulated B40 fullerenes for their potential application as promising anode materials for Mg-ion batteries

摘要: Abstract Density functional theory (DFT) calculations using the PBE0-D3 and 6–31 + G(d) basis set were carried out to determine potential application of newly experimentally observed B40 fullerene for anode electrode Mg-ion batteries (MIBs). Calculated results suggest bare as a promising material with remarkable average open-circuit voltage 5.5 V storage capacity 744 mAhg−1. Furthermore, it was found that halides (F–, Cl–, Br–) encapsulation inside both thermodynamic kinetic stability can markedly enhance up 8.8 V. This value is compared previous reports in literature. Additionally, we re-calculated TPPSh, M06-2X, B3LYP-D3 functionals along 6–311 + G(d) set. The are similar those values obtained at PBE0-D3/6–31 + G(d). nature Mg Mg2+ interaction encapsulated also analyzed through quantum atoms molecules (QTAM). current this study might open new windows design boron-based materials MIBs.