- The valence band structures (VBS) of eight
transition metals (Fe, Co, Ni, Cu, Pd, Ag, Pt, Au) were
investigated by photoelectron spectroscopy (PES) using He I,
He II, and monochromatized Al Kα excitation. The influence
of final states, photoionization cross-section, and adsorption of
residual gas molecules in an ultrahigh vacuum environment are
discussed in terms of their impact on the VBS. We find that
VBSs recorded with monochromatized Al Kα radiation are
most closely comparable to the ground state density of states
(DOS) derived from quantum mechanics calculations. We use
the Al Kα-excited PES measurements to correct the energy scale of the calculated ground-state DOS to approximate the “true”
ground-state d-band structure. Finally, we use this data to test the d-band center model commonly used to predict the electronicproperty/
catalytic-activity relationship of metals. We find that a simple continuous dependence of activity on d-band center
position is not supported by our results (both experimentally andThe valence band structures (VBS) of eight
transition metals (Fe, Co, Ni, Cu, Pd, Ag, Pt, Au) were
investigated by photoelectron spectroscopy (PES) using He I,
He II, and monochromatized Al Kα excitation. The influence
of final states, photoionization cross-section, and adsorption of
residual gas molecules in an ultrahigh vacuum environment are
discussed in terms of their impact on the VBS. We find that
VBSs recorded with monochromatized Al Kα radiation are
most closely comparable to the ground state density of states
(DOS) derived from quantum mechanics calculations. We use
the Al Kα-excited PES measurements to correct the energy scale of the calculated ground-state DOS to approximate the “true”
ground-state d-band structure. Finally, we use this data to test the d-band center model commonly used to predict the electronicproperty/
catalytic-activity relationship of metals. We find that a simple continuous dependence of activity on d-band center
position is not supported by our results (both experimentally and computationally).…