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Título: Ab initio studies of propene epoxidation on oxidized silver surfaces
Autor: Molina, Luis M.
López Santodomingo, María José
Alonso Martín, Julio Alfonso
Año del Documento: 2014
Editorial: Royal Society of Chemistry
Descripción: Producción Científica
Documento Fuente: Physical Chemistry Chemical Physics, 2014,16, p. 26546 - 26552
Resumen: 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
DOI: https://doi.org/10.1039/C4CP02103G
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
Version del Editor: https://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp02103g#!divAbstract
Idioma: eng
URI: http://uvadoc.uva.es/handle/10324/32449
Derechos: info:eu-repo/semantics/openAccess
Aparece en las colecciones:DEP33 - Artículos de revista

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