The M_4,5photo-absorption spectra of cerium in CeO₂and oxidation of metallic cerium

Electronic structure and excitations in oxygen deficientCeO2−δfrom DFT calculations

“…Note that we are not looking for absolute values, but rather for relative differences between FM and non-magnetic configurations with or without vacancies. In particular, the value of the Ce M-edge threshold is reduced by about 1 eV for an oxygen vacancy in the small supercell Ce 4 O 7 and this value is consistent with the displacements of the Ce 2 O 3 [72] and of the metallic Ce [71] threshold energies toward lower values. In the large super-cell, Ce 8 O 15 , the Ce-3d Kohn-Sham core levels differ by 0.44 eV between the two types of Ce sites.…”

“…Table I compares measured positions of several Kohn-Sham core energy levels with the corresponding calculated XAS threshold energies. Clearly, the total energy calculations give XAS threshold energies in much better agreement with experiments [65,71,72] compared to just taking the Kohn-Sham energy of the core level relative to E F . Note that we are not looking for absolute values, but rather for relative differences between FM and non-magnetic configurations with or without vacancies.…”

“…Therefore, each removal of an O-atom removes 3 occupied p-bands, but since the system has only 4 fewer electrons, this means that E F will rise, and one more band will be occupied to account for the two additional electrons. [65,71,72] compared to just taking the Kohn-Sham energy of the core level relative to E F . Note that we are not looking for absolute values, but rather for relative differences between FM and non-magnetic configurations with or without vacancies.…”

Air‐promoted adsorptive desulfurization of diesel fuel overTi‐Ce mixed metal oxides

“…Two stable oxidation states, +3 and +4, could be detected in cerium‐containing metal oxides. The Ce M 4,5 XANES spectra arise from the transitions of 3d electrons into the unoccupied 4f states . In the XANES spectra, Ce 3+ and Ce 4+ can be distinguished by their peak shapes and positions, and M5/M4 intensity ratio .…”

“…Supporting Information Figure S1 shows the Ce M 4,5 ‐edge XANES spectra of the standard Ce 3+ and Ce 4+ . M5/M4 ratios in Ce M 4,5 ‐edge XANES spectra was used to assess Ce 3+ /Ce 4+ ratio in oxides as reported in the literature . M5/M4 ratio (1.18) for Ce 3+ is higher than that for Ce 4+ (0.73).…”