The potential application of borazine (BN)-doped nanographene decorated with halides as anode materials for Li-ion batteries: a first-principles study.

In this research, borazine-doped nanographene (BNG) decorated with halides as the anode material for Li-ion batteries (LIBs) has been investigated by means of first-principles calculations. The calculated adsorption energies of Li/BNG and Li/BNG complexes are - 47.9 kcal/mol and - 25.2 kcal/mol, respectively, that gives electrochemical cell voltage (V) of 0.99 V. To increase V, different halide anions such as F, Cl, and Br are added to BNG. This strategy increases V from 0.99 V to 3.98, 1.54, and 1.62 V for BNG/F, BNG/Cl, and BNG/Br complexes, respectively. The calculated V value of 3.98 V for BNG/F is remarkable compared with previous reports in the literature. The results presented in this study may be useful for the widespread usage of BNG/F as a promising anode material for LIBs. Graphical abstract Note : This data is mandatory. Please provide.