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The surface is modeled as a slab with a thickness of four atomic layers and the supercell contains 3 × 3 atoms in the surface plane. Both the Pt pyramids and the H atoms have been relaxed using a plane wave DFT code [12] to obtain the most stable contact geometry. We use an energy cutoff of 25 Ry for the plane wave expansion and describe the ion cores by ultrasoft pseudopotentials [13]. To treat exchange and correlation we use the PW91 functional [14]. The Brillouin zone is sampled by a single k point along the contact axis (z axis) and 4 × 4 k points in the transverse plane.
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