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Hybrid Organic–Inorganic Functionalized Dodecaboranes and Their Potential Role in Lithium and Magnesium Ion Batteries

Currently, development of rechargeable Mg ion batteries is an important and hot topic of research. For its development, the major challenge is to find suitable stable electrolyte anions, which possess solubility in low-polarity solvents. In this context, new organic and hybrid organic–inorganic functional derivatives of closo dodecaborane dianion, namely B12X122– (X = −C≡CH, −C≡C–CN, and −C≡C–BO), are proposed here using density functional theory. The second excess electron in B12(C≡C–CN)122– and B12(C≡C–BO)122– is very strongly bound with the ΔE2 value of 4.90 and 5.14 eV, respectively, in the gas phase, which is almost six-times higher than that of B12H122– (0.81 eV). The various other factors responsible for the high stability of these predicted dianions have been explained in detail. We have explored the implications of these stable dianions as electrolytes in the Li and Mg ion batteries, and the results are found to be highly promising. Among all the dianions considered here, B12(C≡C–BO)122– and B12(...