Density Functional Study of Bulk and Surface Properties of Rhodium Hydride

The electronic properties and structural phase transition of bulk rhodium hydride are analyzed using density functional theory calculations with the generalized gradient approximations. The sequent phase transition is observed in bulk rhodium hydride. The predicted new high pressure phase of rhodium hydride is hexagonal NiAs type. The atomic geometry, adsorption energy, and binding energy of the Rh (111) surface are computed. The calculated surface energy for Rh (111) surface is 1.06349 eV and the maximum adsorption energy is obtained in 6×1 phase as 2.8617 eV. The relaxed geometries show that hydrogen has a strong influence on the interlayer distance.