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Exploring the potential of graphene oxide frameworks as anode materials for Na-ion batteries applications: a density functional theory study

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Abstract

This study explores the potential applications of graphene oxide frameworks (GOFs) in Na-ion batteries using density functional theory calculations. The GOF's graphene layers are linked by benzenediboronic acid pillars. Ab-initio molecular dynamics simulations demonstrate the thermal stability of the structures. The study calculates adsorption and barrier energy, storage capacity, and open-circuit voltage. The results predict the high mobility of Na in GOF due to the low energy barrier. The layered structure of GOF enables the intercalation of Na-ions. GOF has a Na storage capacity of 947 mAh/g in the form of Na21C36, which is higher than the reported values for graphite and some other two-dimensional carbon-based materials. The transition from semiconductor to metal, which is an essential condition for the diffusion of ions within the anode material, occurs after Na adsorption. Therefore, GOFs are a promising anode material with high efficiency for Na-ion batteries.

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Authors and Affiliations

  1. Computational Nanophysics Laboratory (CNL), Department of Physics, University of Guilan, P. O. Box 41335-1914, Rasht, Iran

    F. Peymanirad & H. Rahimpour Soleimani

  2. Department of Physics, Shahid Rajaee Teacher Training University, Lavizan, 16788-15811, Tehran, Iran

    R. Majidi

  3. School of Physics, Institute for Research in Fundamental Science (IPM), P.O. Box 19395-5531, Tehran, Iran

    S. Izadi Vishkayi

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Contributions

F.P. performed the computations and wrote the first draft of the manuscript. R.M., S.I. V, and H.R. S. completed the simulations, discussed the results, and contributed to the final manuscript.

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Correspondence to R. Majidi.

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Peymanirad, F., Majidi, R., Vishkayi, S.I. et al. Exploring the potential of graphene oxide frameworks as anode materials for Na-ion batteries applications: a density functional theory study. Appl. Phys. A 130, 318 (2024). https://doi.org/10.1007/s00339-024-07469-9

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