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 (Vcell) of 0.99 V. To increase Vcell, different halide anions such as F−, Cl−, and Br− are added to BNG. This strategy increases Vcell 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 Vcell 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.
