Abstract
On the basis of density functional theory (DFT), the catalytic effects of Li on hydrogen absorption properties of the Mg17Al12(110) surfaces are studied. The Li-containing Mg17Al12(110) surfaces were composed of the Li-substituted and Li-adsorbed systems, namely Mg16LiAl12(110) and Mg17Al12(110)/Li surfaces, respectively. Calculations indicate that adsorption energies of H (H2) on the Mg17Al12(110) surfaces with a low amount of Li were significantly improved relative to hydrogen on the clean surface. Especially, the energy of H (H2) on the Mg17Al12(110)/Li system was −0.68 (−0.48) eV. Moreover, the addition of Li remarkably promotes the dissociative properties of H2 on the (110) surface. The barrier energy of H2 dissociation on the Mg17Al12(110)/Li surface was 0.14 eV, which was much lower than that (0.87 eV) on the pure surface. Analysis of electronic structures reveals that the H-s orbital hybridized with the Mg-s evidently in the Li-containing systems. The formation of LiH bond and the interaction between H2 and Li atom may explain the enhanced hydrogenation properties of Mg17Al12(110)/Li surface.
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