Abstract
Synchrotron-based high-resolution photoemission, conventional X-ray (Mg Kα) photoemission (XPS), X-ray absorption near-edge spectroscopy (XANES), and first-principles density-functional calculations have been used to study the electronic properties of a Ce0.8Zr0.2O2 mixed-metal oxide. The results of density-functional calculations show that the band gap in bulk Ce0.8Zr0.2O2 is ∼0.6 eV smaller than that in bulk CeO2, with the Zr atoms in the mixed-metal oxide showing smaller positive charges than the cations in ZrO2 or CeO2. When present in a lattice of CeO2, the Zr atoms are forced to adopt larger metal−O distances than in ZrO2, leading to a reduction in the oxidation state of this element. Due to nonequivalent Zr−O distances, at least three different types of oxygen atoms are found in the Ce0.8Zr0.2O2 system. O K-edge XANES spectra for a series of Ce1-xZrxO2 (x = 0, 0.1, 0.2, 0.3, and 1) compounds show a distinctive line shape for the mixed-metal oxides that cannot be attributed to a sum of CeO2 and ZrO2...
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