TY - GEN A1 - Hofmann, Timo A1 - Yu, Ted H. A1 - Folse, Michael A1 - Weinhardt, Lothar A1 - Bär, Marcus A1 - Zhang, Yufeng A1 - Merinov, Boris V. A1 - Myers, Deborah J. A1 - Goddard, William A. A1 - Heske, Clemens T1 - Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d‑Band Energies of Metals for Catalytic Applications T2 - The Journal of Physical Chemistry : C N2 - 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 and computationally). Y1 - 2013 UR - https://opus4.kobv.de/opus4-UBICO/frontdoor/index/index/docId/9650 SN - 1932-7455 VL - 116 IS - 45 SP - 24016 EP - 24026 ER -