2026-04-22T21:51:24Zhttps://uvadoc.uva.es/oai/request

oai:uvadoc.uva.es:10324/324492025-03-26T19:10:04Zcom_10324_1159com_10324_931com_10324_894col_10324_1310

Molina Martín, Luis Miguel López Santodomingo, María José Alonso Martín, Julio Alfonso 2018-11-06T07:51:07Z 2018-11-06T07:51:07Z 2014 Physical Chemistry Chemical Physics, 2014,16, p. 26546 - 26552 1463-9076 http://uvadoc.uva.es/handle/10324/32449 10.1039/C4CP02103G 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. eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/4.0/ Attribution-NonCommercial-NoDerivatives 4.0 International Ab initio studies of propene epoxidation on oxidized silver surfaces info:eu-repo/semantics/article