With density-functional theory, the dissociative chemisorptions and diffusion processes of hydrogen on both pure and La-doped Mg(0001) surfaces are studied. Calculation results show that the energy barrier obtained for hydrogen dissociation on the La-doped Mg(0001) surface is smaller due to back-donated bonding between molecular H2 and doped La atom. The obtained diffusion barriers (0.8–0.22 eV) imply a fast motion of atomic H on La-doped Mg(0001) surface.
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