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The potential application of borazine (B3N3)-doped nanographene decorated with halides as anode materials for Li-ion batteries: a first-principles study

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Abstract

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.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, Arak University, Arak, 38156-8-8349, Iran

    Rezvan Rahimi & Mohammad Solimannejad

  2. Institute of Nanosciences and Nanotechnology, Arak University, Arak, 38156-8-8349, Iran

    Rezvan Rahimi & Mohammad Solimannejad

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  1. Rezvan Rahimi
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Rahimi, R., Solimannejad, M. The potential application of borazine (B3N3)-doped nanographene decorated with halides as anode materials for Li-ion batteries: a first-principles study. J Mol Model 26, 157 (2020). https://doi.org/10.1007/s00894-020-04418-0

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