Exploring yttrium doped C$_{24}$ fullerene as a high-capacity reversible hydrogen storage material: DFT investigations

Vikram Mahamiya; Alok Shukla; Brahmananda Chakraborty

doi:10.1016/j.jallcom.2021.162797

paper

Exploring yttrium doped C $_{24}$ fullerene as a high-capacity reversible hydrogen storage material: DFT investigations

arXiv:2112.07151 · doi:10.1016/j.jallcom.2021.162797

Abstract

By employing the state-of-the-art density functional theory, we report the hydrogen storage capability of yttrium decorated C $_{24}$ fullerene. Single Y atom attached on C $_{24}$ fullerene can reversibly adsorb a maximum number of 6 H $_{2}$ molecules with average adsorption energy -0.37 eV and average desorption temperature 477 K, suitable for fuel cell applications. The gravimetric weight content of hydrogen is 8.84 %, which exceeds the target value of 6.5 wt % H by the department of energy (DoE) of the United States. Y atom is strongly bonded to C $_{24}$ fullerene with a binding energy of -3.4 eV due to a charge transfer from Y-4d and Y-5s orbitals to the C-2p orbitals of C $_{24}$ fullerene. The interaction of H $_{2}$ molecules with the Y atom is due to the Kubas type interaction involving a charge donation from the metal d orbital to H 1s orbital, and back donation causing slight elongation of H-H bond length. The stability of the system at the highest desorption temperature is confirmed by ab-initio molecular dynamics simulations, and the metal-metal clustering formation has been investigated by computing the diffusion energy barrier for the movement of Y atoms. We have corrected all the calculated energies for the van der Waals (vdW) interactions by applying the dispersion energy corrections, in addition to the contribution of the GGA exchange-correlation functional. The C $_{24}$ +Y system is stable at room temperature, and at the highest desorption temperature, the presence of a sufficient diffusion energy barrier prevents metal-metal clustering. Furthermore, binding energies of H $_{2}$ are within the target value by DoE (-0.2-0.7 eV/H $_{2}$ ), while H $_{2}$ uptake (8.84 % H) is higher than DoE's criteria. Therefore, we propose that Y decorated C $_{24}$ fullerene can be tailored as a practically viable potential hydrogen storage candidate.

44 pages, 12 figures, including the supporting information

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Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations

Exploring yttrium doped C24​ fullerene as a high-capacity reversible hydrogen storage material: DFT investigations

Abstract

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Exploring yttrium doped C $_{24}$ fullerene as a high-capacity reversible hydrogen storage material: DFT investigations