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Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex

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Abstract

In this study, we explored the reversible hydrogen storage capacity of Ni functionalized C10 carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. ωB97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2-TZVPP methods are used for the estimation of adsorption energies. NiC10 complex is observed to be more sensitive toward hydrogen adsorption compared to isolated C10 carbyne. The nH2-NiC10 complexes are stable when n ≤ 5, and adsorption energies are in the range of − 0.89 to − 0.22 eV/H2 molecule while the hydrogen storage capacity is about 1.11 to 5.33 wt% for hydrogen molecule. For desorption of H2, molecular dynamic calculations are performed at ωB97X-D3 with def2-TZVP O using RCA ABMD package in which the complexes showed stability to desorption up to 2000 steps. This study illustrates the potential of nickel-doped carbyne C10 complex for the storage of hydrogen and applications in fuel cells.

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Acknowledgements

Authors acknowledge the Higher Education Commission of Pakistan and COMSATS University Islamabad, Abbottabad Campus for their financial and technical support.

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Authors and Affiliations

  1. Department of Chemistry, University of Management and Technology (UMT), C11, Johar Town, Lahore, Pakistan

    Naveen Kosar

  2. Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad, 22060, Pakistan

    Maryium Bibi, Faizan Ullah, Khurshid Ayub & Tariq Mahmood

  3. Department of Chemistry, COMSATS University Islamabad, Lahore Campus, Lahore, Pakistan

    Mazhar Amjad Gilani

  4. Department of Chemistry, College of Science, University of Bahrain, P.O. Box 32038, Zallaq, Bahrain

    Mohammed Salim Akhter & Tariq Mahmood

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  1. Naveen Kosar
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MB and NK Acquisition and analysis of data; manuscript drafting, Software handling, data handling MAG and FU Software; Study conception and design; funding acquisition MSA Critical revision Resources; TM and KA Supervision; Study conception and design; Critical revision; Resources.

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Kosar, N., Bibi, M., Ullah, F. et al. Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex. J Inorg Organomet Polym 33, 515–528 (2023). https://doi.org/10.1007/s10904-022-02516-5

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