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Na Adsorption on Para Boron-Doped AGNR for Sodium-Ion Batteries (SIBs): A First Principles Analysis

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Abstract

The synthesis of para boron-doped armchair graphene nanoribbons (AGNR) motivated us to explore the adsorption behaviors of sodium (Na) atoms on boron-doped AGNR. This work investigates the adsorption, open circuit voltage, and storage capacity of Na on para boron (B)-doped AGNR. When the B is doped with AGNR, it greatly reduces the band gap as compared to AGNR of the same width. In contrast to AGNR, Na shows strong binding to the para boron-doped AGNR which indicates stronger interaction between sodium and carbon (Na-C) due to the para doping effect. Our calculations show that the maximum storage capacity of Na on para boron-doped AGNR is 833 mAhg\(^{-1}\), which is 16 times more than the storage capacity of Na on AGNR of the same size. The reported findings confirm that only 4.8% doping concentration of B atoms improves the adsorption and storage capacity of Na, laying the theoretical groundwork for future study on the para boron-doped AGNR and other structures for Na storage.

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  1. Microelectronics and VLSI lab, National Institute of Technology, Patna, 800005, India

    Madhu Raj Kumar & Sangeeta Singh

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Kumar, M.R., Singh, S. Na Adsorption on Para Boron-Doped AGNR for Sodium-Ion Batteries (SIBs): A First Principles Analysis. J. Electron. Mater. 51, 2095–2106 (2022). https://doi.org/10.1007/s11664-022-09475-0

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