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Updated: Apr 16, 2026

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
Published on: June 9, 2023
Thermodynamic and spectroscopic properties of oxygen on silver under an oxygen atmosphere
Travis E Jones1, Tulio C R Rocha, Axel Knop-Gericke
1CNR-IOM DEMOCRITOS, c/o SISSA, via Bonomea 265 I-34136, Trieste, Italy. trjones@fhi-berlin.mpg.de.
Abstract:
We report on a combined density functional theory and the experimental study of the O1s binding energies and X-ray Absorption Near Edge Structure (XANES) of a variety of oxygen species on Ag(111) and Ag(110) surfaces. Our theoretical spectra agree with our measured results for known structures, including the p(N× 1) reconstruction of the Ag(110) surface and the p(4 × 4) reconstruction of the Ag(111) surface. Combining the O1s binding energy and XANES spectra yields unique spectroscopic fingerprints, allowing us to show that unreconstructed atomic oxygen is likely not present on either surface under equilibrium conditions at oxygen chemical potentials typical for ethylene epoxidation. Furthermore, we find no adsorbed or dissolved atomic species whose calculated spectroscopic features agree with those measured for the oxygen species believed to catalyze the partial oxidation of ethylene.
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