Journal of Physical Chemistry B, Vol.108, No.52, 20160-20163, 2004
Theoretical study of adsorption site and state for hydrogen atom on Pd(311)
The adsorption of hydrogen atom on open, rough Pd(311) stepped surface is investigated by the five-parameter Morse potential (5-MP) method in detail. Calculated results demonstrate that the frequency of 62.37 meV (56 meV in a HREELS experiment) is attributed to the vibration parallel to the fcc-like 3-fold site along the [2 (3) over bar(3) over bar] direction. The other calculated results are in good accord with HREELS experiments. Meanwhile, we also obtain the critical characteristics of the subsurface adsorption sites.