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Updated: Dec 20, 2025
Preparation of Graphene Liquid Cells for the Observation of Lithium-ion Battery Material
Published on: February 5, 2019
The potential application of borazine (B3N3)-doped nanographene decorated with halides as anode materials for Li-ion
Rezvan Rahimi1,2, Mohammad Solimannejad3,4
1Department of Chemistry, Faculty of Science, Arak University, Arak, 38156-8-8349, Iran.
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. Graphical abstract Note : This data is mandatory. Please provide.
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