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Título
Ab initio studies of propene epoxidation on oxidized silver surfaces
Año del Documento
2014
Editorial
Royal Society of Chemistry
Descripción
Producción Científica
Documento Fuente
Physical Chemistry Chemical Physics, 2014,16, p. 26546 - 26552
Résumé
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.
Palabras Clave
Propeno
Propene
ISSN
1463-9076
Revisión por pares
SI
Patrocinador
Ministerio de Ciencia e Innovación (Proyect MAT2008-06483-C03-01 and MAT 2011-22781)
Junta de Castilla y León (programa de apoyo a proyectos de investigación - Ref. A158A11-2
Junta de Castilla y León (programa de apoyo a proyectos de investigación - Ref. A158A11-2
Idioma
eng
Derechos
openAccess
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