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• W2156878361 abstract "Ab initio density functional simulations have been performed to study the adsorption of propene on partially oxidized silver surfaces and its interaction with surface oxygen. Two different adsorption conformations for propene are studied, with the molecule either intact or forming an Ag-C3H6-O oxymetallacycle (OMC) intermediate. Then, pathways for propene oxide, acrolein and propanone formation have been studied in detail, providing insight into the selectivity of the surfaces. We find that formation of acrolein must necessarily take place from OMC intermediates, requiring at least two neighbouring reactive surface oxygen anions. This suggests a strong relationship between the concentration of surface oxygen and the selectivity of these surfaces." @default.
• W2156878361 created "2016-06-24" @default.
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• W2156878361 date "2014-01-01" @default.
• W2156878361 modified "2023-10-14" @default.
• W2156878361 title "Ab initio studies of propene epoxidation on oxidized silver surfaces" @default.
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• W2156878361 doi "https://doi.org/10.1039/c4cp02103g" @default.
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• W2156878361 hasPublicationYear "2014" @default.
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