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Computation Assisted Design and Prediction of Alkali-Metal-Centered B12N12 Nanoclusters for Efficient H2 Adsorption: New Hydrogen Storage Materials

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Abstract

Hydrogen is clean energy source that can replace fossil fuels, considering the great need for clean and environmentally friendly energy. Researchers are busy developing new materials for efficient hydrogen storage. Herein, we present the detailed analysis of hydrogen adsorption on pristine B12N12 as well as alkali metals (Li, Na and K) centered B12N12. B3LYP/6-31G(d,p) basis set of DFT has been used in this investigation. These parameters are carried out to analyze the structure, stability, and reactivity of centered nano-cage towards hydrogen. Firstly, we optimized alkali metals (Li, N,a and K) centered nanocage. And then these nano-clusters are analyzed for hydrogen adsorption. Adsorption energies, bond lengths, HOMO–LUMO gap, molecular electrostatic potential, charge density, and PDOS analysis are performed by using the B3LYP/6-31(d,p) basis set of DFT. All centered nano-cages offer better adsorption of hydrogen as compared to pure B12N12. Dipole moment analysis indicates that a high charge density exists when H2 is adsorbed on metals centered in B12N12. MEP shows that charge separation occurred when hydrogen is adsorbed on a metals-centered nano-cage. HOMO–LUMO energy gap investigation shows that LUMO shows stabilization while HOMO is destabilized when metal or hydrogen are in contact with BN nano-cage. Alkali metals encapsulation can improve the chemical and physical properties of B12N12. A novel type of system for developing hydrogen storage materials was finally proposed.

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Authors and Affiliations

  1. Department of Chemistry, University of Okara, Okara, 56300, Pakistan

    Muhammad Yasir Mehboob, Riaz Hussain, Faiza Younas & Malik Muhammad Asif Iqbal

  2. Super Light Materials and Nanotechnology Laboratory, Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan

    Saba Jamil

  3. Department of Chemistry, COMSATS Institute of Information Technology, Abbottabad, 22060, Pakistan

    Khurshid Ayub

  4. Department of Chemistry, University of Sargodha, Sargodha, 40100, Pakistan

    Nargis Sultana

  5. Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran, 31261, Kingdom of Saudi Arabia

    Muhammad Ramzan Saeed Ashraf Janjua

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  1. Muhammad Yasir Mehboob
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Mehboob, M.Y., Hussain, R., Younas, F. et al. Computation Assisted Design and Prediction of Alkali-Metal-Centered B12N12 Nanoclusters for Efficient H2 Adsorption: New Hydrogen Storage Materials. J Clust Sci 34, 1237–1247 (2023). https://doi.org/10.1007/s10876-022-02294-7

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