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The interactions of a hydrogen atom with clean, vacancied, and transition metal-doped (TM=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, Au, Pt) Mg(0001) surfaces are investigated using first-principles calculations. The H adsorption on Mg(0001) with TMs doped within the second layer is generally more stable than that on clean Mg but clearly weaker than that on Mg surfaces...
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