Abstract
The catalytic mechanisms of transition metals (TM = Ti, Ni, V) co-doping on the hydrogenation properties of Mg17Al12 (1 1 0) surface are investigated by density functional theory (DFT). The cooperative effect of two TM elements substitution on the Mg17Al12 (1 1 0) surface is studied and revealed. Results show that a marked improvement of hydrogen adsorption on the Mg17Al12 (1 1 0) surface with addition of the TM (Ti, Ni, V) is found. According to the calculations, we obtain that for TM element doping, hydrogen adsorption on the (1 1 0) surface is significantly promoted by adding Ti, while the hydrogen dissociation on the surface is notably facilitated by adding V. The adsorption energies of H on the (1 1 0) surfaces with addition of Ti, (Ti + V), and (Ti + Ni) are −0.84, −1.28 and −0.73 eV, respectively, while in case of the clean surface, the energy is −0.18 eV. Our results indicate that the (Ti + V) doped system shows a good hydrogenation characteristic, the relevant adsorption and dissociation energies of hydrogen on the surface are evidently ameliorated as compared with the clean (1 1 0) surface.
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