Abstract
The absorption of hydrogen into Pd (111) is investigated. In particular, hydrogen-induced relaxation of the Pd lattice and its role in hydrogen absorption into the surface are studied. The potential energy curves (PECs) for the hydrogen motion on a frozen lattice surface and on a hydrogen-induced relaxed lattice surface are calculated within the density functional theory. From the calculated results, it can be seen that the energy barrier for hydrogen atom absorption takes the lowest value at an fcc hollow site on the frozen lattice surface. Furthermore, the barrier is lowered by the relaxation of the Pd lattice.
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