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- W2890103004 abstract "We present hydrogen adsorption properties enhancement for the Ni-adsorbed and -substituted Mg17Al12 (1 1 0) surfaces. Results show that using density functional theory methods, the effects of Ni addition on the hydrogen storage properties of Mg17Al12 alloy are revealed. Compared with the clean Mg17Al12 (1 1 0) surfaces, hydrogen atoms and molecules adsorption on the Mg17Al12(1 1 0)/Ni, Mg16NiAl12(1 1 0), and Mg15Ni2Al12(1 1 0) surfaces are significantly improved. In addition, the effects of Ni are also observed in the processes of hydrogen dissociation (diffusion) on (in) the Ni-containing systems. Calculations indicate that molecular hydrogen dissociation on the Mg17Al12 (1 1 0)/Ni surface is spontaneous. Moreover, the barrier energies of H incorporation from the Ni-containing surfaces into the subsurfaces are much lower than that case of the pure (1 1 0) surfaces. Ni plays an active role in improving hydrogenation properties and facilitating hydrogen transportation." @default.
- W2890103004 created "2018-09-27" @default.
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- W2890103004 date "2019-01-01" @default.
- W2890103004 modified "2023-10-12" @default.
- W2890103004 title "Ni catalytic effects for the enhanced hydrogenation properties of Mg17Al12(1 1 0) surface" @default.
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- W2890103004 doi "https://doi.org/10.1016/j.apsusc.2018.09.047" @default.
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