RT info:eu-repo/semantics/article
T1 Ab initio studies of propene epoxidation on oxidized silver surfaces
A1 Molina Martín, Luis Miguel
A1 López Santodomingo, María José
A1 Alonso Martín, Julio Alfonso
K1 Propeno
K1 Propene
AB 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.
PB Royal Society of Chemistry
SN 1463-9076
YR 2014
FD 2014
LK http://uvadoc.uva.es/handle/10324/32449
UL http://uvadoc.uva.es/handle/10324/32449
LA eng
NO Physical Chemistry Chemical Physics, 2014,16, p. 26546 - 26552
NO Producción Científica
DS UVaDOC
RD 07-ago-2024