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

Literature Information

Publication Date 2015-03-03
DOI 10.1039/C5CP00342C
Impact Factor 3.676
Authors

Tulio C. R. Rocha, Axel Knop-Gericke, Catherine Stampfl, Robert Schlögl, Simone Piccinin


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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