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First-principles calculations have been used to study the hydrogen adsorption and diffusion in both hexagonal Mg2Ni surface and bulk Mg2Ni, and the hydrogen diffusion rate in bulk Mg2Ni is evaluated. The calculation shows that the adsorption energies on Mg2Ni (100) surface are much higher than in bulk Mg2Ni. For hydrogen diffusing from Mg2Ni (100) surface to subsurface, three diffusion pathways have...
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