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Issue 14, 2015

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

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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.

Graphical abstract: Thermodynamic and spectroscopic properties of oxygen on silver under an oxygen atmosphere

Article information


Submitted
19 Jan 2015
Accepted
03 Mar 2015
First published
03 Mar 2015

This article is Open Access

Phys. Chem. Chem. Phys., 2015,17, 9288-9312
Article type
Paper

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

T. E. Jones, T. C. R. Rocha, A. Knop-Gericke, C. Stampfl, R. Schlögl and S. Piccinin, Phys. Chem. Chem. Phys., 2015, 17, 9288 DOI: 10.1039/C5CP00342C

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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