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Ab Initio Analysis of Li Adsorption on Beryllium-Doped Zigzag Graphene Nanoribbon for Lithium-Ion Batteries (LIBs)

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Abstract

The present work investigates the adsorption behavior of lithium (Li) atoms on beryllium-doped zigzag graphene nanoribbons (ZGNR). The adsorption, open-circuit voltage, and capacity of Li on Be-doped ZGNR are investigated in this study. When Be atoms are doped with pristine ZGNR, the bands shift towards the valance band, whereas for ZGNR of the same width this does not occur. In contrast to ZGNR, Li binds strongly to Be-doped ZGNR, indicating that the doping effect results in a stronger interaction between Li and carbon (Li-C). Li on Be-doped ZGNR has a maximum storage capacity of 474 mAh g\(^{-1}\), which is 14 times higher than that of Li on ZGNR of the same size, according to our calculations. The lowest diffusion barrier of the reported configuration is found to be 0.11 eV for the considered diffusion path 1. The findings suggest that doping of Be atoms at a concentration of 1.2 % improves Li adsorption, diffusion barrier, and storage capacity, giving the theoretical framework for future research on Be-doped ZGNR and other Li storage structures.

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  1. Microelectronics & VLSI Design Lab, National Institute of Technology, Patna, 800005, India

    Madhu Raj Kumar & Sangeeta Singh

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  1. Madhu Raj Kumar
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Kumar, M.R., Singh, S. Ab Initio Analysis of Li Adsorption on Beryllium-Doped Zigzag Graphene Nanoribbon for Lithium-Ion Batteries (LIBs). J. Electron. Mater. 51, 6134–6144 (2022). https://doi.org/10.1007/s11664-022-09807-0

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