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Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d‑Band Energies of Metals for Catalytic Applications

  • 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).show moreshow less

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Metadaten
Author: Timo Hofmann, Ted H. Yu, Michael Folse, Lothar Weinhardt, Marcus Bär, Yufeng Zhang, Boris V. Merinov, Deborah J. Myers, William A. Goddard, Clemens Heske
ISSN:1932-7455
Title of the source (English):The Journal of Physical Chemistry : C
Document Type:Scientific journal article peer-reviewed
Language:English
Year of publication:2012
Volume/Year:116
Issue number:45
First Page:24016
Last Page:24026
Faculty/Chair:Fakultät 1 MINT - Mathematik, Informatik, Physik, Elektro- und Informationstechnik / JP Photovoltaik
Institution name at the time of publication:Fakultät für Mathematik, Naturwissenschaften und Informatik (eBTU) / JP Photovoltaik
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