Diffusion processes and interactions of hydrogen atoms in Pd
1995
Abstract On the basis of the total energy obtained with the recursion method in the tight-binding framework, we discussed the adsorption and diffusion mechanism in the system of hydrogen atoms in Pd. Considering the relaxations of a few surface layers, we calculated the HH interaction energies, the metal-H binding energies per H atom, etc., inside and on the surface of palladium (0 0 1), which are in good agreement with the experimental data of Nernst and Brodowsky and of Harada. It was also shown that, in the HH bonding on the surface, the bonding parallel to the (0 0 1) surface is more repulsive than that normal to the surface. Two H atoms occupying the two neighboring octahedral sites in Pd is shown to be the most stable configuration.
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