Thermodynamic and spectroscopic properties of oxygen on silver under an oxygen atmosphere

Physical Chemistry Chemical Physics : PCCP
Travis E JonesSimone Piccinin

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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Citations

Mar 14, 2019·Angewandte Chemie·Gabriele SalehStefano Sanvito
Apr 10, 2018·Chemical Science·Emilia A CarbonioTravis E Jones
Jan 29, 2019·Physical Chemistry Chemical Physics : PCCP·Simone Piccinin
Aug 29, 2018·Nature Chemistry·M T GreinerR Schlögl
Aug 17, 2018·Inorganic Chemistry·Iryna AntonyshynYuri Grin

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