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New trends in the hydrogen energy storage potentials of (8, 8) SWCNT and SWBNNT using optical adsorption spectra analysis: a DFT study

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Abstract

We have investigated the hydrogen energy storage potentials of (8, 8) single-walled carbon nanotubes (SWCNTs) and (8, 8) single-walled boron nitride nanotubes (SWBNNTs) using density functional theory. Calculations of the electronic properties of the studied systems were performed using the Perdew, Burke and Ernzerhof (PBE) exchange correlation function of the generalized gradient approximation. The optical adsorption response of the pure and hydrogen-adsorbed systems was determined within G0W0 approximations with both RPA and BSE. From the obtained results, it was found that both (8, 8) SWBNNT and SWCNT were stable when the hydrogen molecule was 8.72 m away from the adsorption surface. SWBNNT was found to show stronger adsorption from 5 to 15 eV, which is in the UV range. On the other hand, SWCNT adsorbs hydrogen in the 0–5 eV which falls in the UV–Vis range, with higher adsorption recorded from 0 to 2.4 eV, which corresponds to the visible range. Although both systems adsorb hydrogen, (8, 8) SWCNT is reported to be better than (8, 8) SWBNNT due to its ability to adsorb in the visible region of the electromagnetic spectrum. Therefore, SWCNT is regarded as a better candidate for hydrogen energy storage under ambient conditions.

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Acknowledgements

The authors of this work acknowledges Bauchi State University, Gadau—Nigeria, for providing the resource persons and funds for the successful take-off of this research. Federal University Dutse—Nigeria and Universiti Teknologi Malaysia for providing computational condensed matter training to the lead researcher. Furthermore, larger constructive and mentorship efforts by Professor Mayeen Uddin Khandaker of Sunway University Malaysia are well acknowledged.

Funding

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through a large group research project under grant number (R.G.P.2/324/44).

Author information

Author notes

  1. Mayeen Uddin Khandaker

    Present address: Centre for Applied Physics and Radiation Technologies, School of Engineering and Technology, Sunway University, 47500, Bandar Sunway, Selangor, Malaysia

Authors and Affiliations

  1. Department of Physics, Bauchi State University Gadau, PMB 65, Gadau, Bauchi, Nigeria

    Yahaya Saadu Itas & Salisu Tata

  2. Department of Physics, Federal University, Dutse, Nigeria

    Abdussalam Balarabe Suleiman & Chifu E. Ndikilar

  3. Department of Physics, Federal College of Education, Zaria, Nigeria

    Abdullahi Lawal

  4. Department of Physics Faculty of Science, Universiti Teknologi, Johor Bahru, Malaysia

    Razif Razali

  5. Department of Physics, Borno State University, Maiduguri, Nigeria

    Mohammed Kolo

  6. Department of Chemistry, College of Science, King Khalid University, 62529, Abha, Saudi Arabia

    Abubakr M. Idris

  7. Research Center for Advanced Materials Science (RCAMS), King Khalid University, 62529, Abha, Saudi Arabia

    Abubakr M. Idris

  8. Faculty of Graduate Studies, Daffodil International University, Daffodil Smart City, Birulia, 1216, Savar, Dhaka, Bangladesh

    Mayeen Uddin Khandaker

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  1. Yahaya Saadu Itas
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Contributions

Y.S.I. and A.B.S. helped in conceptualization; Y.S.I. and C.E.N. helped in methodology; Y.S.I., C.E.N., R.R. and A.L. worked in software; Y.S.I., I.I.I. and A.B.S. helped in formal analysis; S.M.E., A.A.M. and I.K. worked in resources; M.U.K. and Y.S.I. helped in data curation; Y.S.I. contributed to writing—original draft preparation; M.U.K. contributed to writing—review and editing and M.K, S.T and A.M.I. helped in team revision. All authors have read and agreed to the published version of the manuscript.

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Correspondence to Yahaya Saadu Itas.

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Itas, Y.S., Suleiman, A.B., Ndikilar, C.E. et al. New trends in the hydrogen energy storage potentials of (8, 8) SWCNT and SWBNNT using optical adsorption spectra analysis: a DFT study. J Comput Electron 22, 1595–1605 (2023). https://doi.org/10.1007/s10825-023-02093-x

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