Potential application of BC2N nanotube semiconductors in the Li-ion batteries

We applied the chemistry model B3LYP-gCP-D3/6–311++G∗∗ for examining the possibility of using a BC₂N nanotube (BC₂NNT) in lithium-ion batteries (LIBs) as the anode material. The nuclear magnetic resonance spectroscopy calculations revealed that there were two kinds of nonaromatic hexagonal rings (HRs), referred to as B₂C₂N₂ (I) and BC₄N (II). The Li cation was observed to be adhered on B₂C₂N₂ and BC₄N through different mechanisms including a cation-lone-pair and cation-π interactions, respectively. Our calculations show that the BC₂NNT remains structurally unchanged during the adhesion of Li atom or Li⁺. The Li cation has to over a maximum energy barrier of 13.2 kcal/mol for migrating on the BC₂NNT, which led to a diffusion coefficient of 3.26 × 10-10 cm²/s. Consequently, BC₂NNT exhibited superior ion mobility, which led to fast rates of charge and discharge. The BC₂NNT had an open-circuit voltage (OCV) of 1.92 V, which was greater compare to the OCV of similar nanostructures. All of the aforementioned findings suggest that the BC₂NNT is one of the viable anode materials for use in LIBs.