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A phase boundary for H-Pd(100) was calculated using the Metropolis (1953) algorithm and the embedded atom method (EAM) described by Daw and Foiles (1987). The calculated phase boundary agreed with an experimentally determined phase boundary in its curvature and the coverage at which maximum Tc appeared, but was about 125 K lower than the experimental phase boundary.
PdH is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded to six equivalent H atoms to form a mixture of corner and edge-sharing PdH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–H bond lengths are 2.07 Å. H is bonded to six equivalent Pd atoms to form a mixture of corner and edge-sharing HPd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
(Pd)6H2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two hydrogen molecules and one Pd framework. In the Pd framework, Pd is bonded in a 8-coordinate geometry to eight equivalent Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.64–2.90 Å.