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Prospective utilization of boron nitride and beryllium oxide nanotubes for Na, Li, and K-ion batteries: a DFT-based analysis

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Abstract

Context

In the present work, we investigated the adsorption mechanism of natural sodium (Na), potassium (K), and lithium (Li) atoms and their respective ion on two nanostructures: boron-nitride nanotubes (BNNTs) and beryllium-oxide nanotubes (BeONTs). The main goal of this research is to calculate the gain voltage for Na, K, and Li ionic batteries. Density function theory (DFT) calculations indicated that the adsorption energy between Na + is higher than that of the other cations, and this is particularly clear in the BeONT. Furthermore, gain voltage calculations showed that BNNTs generate a higher potential than BeONTs, with the most significant difference observed in BNNT/Na + . This research provides theoretical insights into the potential uses of these nanostructures as anodes in Na, K, and Li-ion batteries.

Method

Density function theory used to compute the ground state properties for BeONT and BNNT with and without selected atoms and their ions (Li, K, and Na). B3LYP used for exchange correlation between electrons and ions, and 6-31G* basis set used for all atoms and ions. Gauss Sum 2.2 software used for estimate the density of state (DOS) for all structure under investigation.

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All data generated or analyzed during this study are included in this published article.

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Authors and Affiliations

  1. Department of Theoretical Physics, University of Szeged, Tisza Lajos krt. 84-86, Szeged, 6720, Hungary

    Mohammed A. Al-Seady

  2. Environmental Research and Studies Center, University of Babylon, Babylon, Iraq

    Mohammed A. Al-Seady & Jasim M. Salman

  3. University of Babylon, College of Science, Department of Physics, Babylon, Iraq

    Hussein Hakim Abed, Saif M. Alghazaly & Hayder M. Abduljalil

  4. University of Kufa, College of Science, Department of Physics, Kufa, Iraq

    Faeq A. Altemimei

  5. University of Babylon, College Education of Pure Science, Department of Physics, Babylon, Iraq

    Ahmed Hashim

  6. Department of Pharmacy, Al-Rasheed University College, Baghdad, Iraq

    Mudar Ahmed Abdulsattar

  7. Department of Physics, Faculty of Science and Technology, University of Nairobi, P.O. Box, 30197-00100, Nairobi, Kenya

    Lynet Allan

  8. ELI-ALPS, ELI-HU Non-Profit Ltd., Wolfgang Sandner Utca 3, Szeged, Hungary

    Mousumi Upadhyay Kahaly

  9. Department of Physics, University of Szeged, Szeged, Hungary

    Mousumi Upadhyay Kahaly

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  1. Mohammed A. Al-Seady
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  2. Hussein Hakim Abed
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Contributions

The first draft of the manuscript was written by Mohammed A. Al-Seady and Mousumi Upadhyay Kahaly; other authors commented on previous versions of the manuscript.

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Correspondence to Mohammed A. Al-Seady.

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Al-Seady, M.A., Abed, H.H., Alghazaly, S.M. et al. Prospective utilization of boron nitride and beryllium oxide nanotubes for Na, Li, and K-ion batteries: a DFT-based analysis. J Mol Model 29, 348 (2023). https://doi.org/10.1007/s00894-023-05752-9

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