English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/182986
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Title

Complementary mechanistic properties of Fe- and Mn-doped aluminophosphates in the catalytic aerobic oxidation of hydrocarbons

AuthorsGómez-Hortigüela Sainz, Luis ; Corà, F.; Catlow, Richard A.
Issue Date2013
PublisherRoyal Society of Chemistry (UK)
CitationPhysical Chemistry Chemical Physics 15(18): 6870-6874 (2013)
AbstractA comparative computational study of the reaction mechanisms for hydrocarbon oxidations catalysed by Mn- and Fe-doped nanoporous aluminophosphates shows distinctive features for each transition metal depending on its electronic configuration. Preactivation of Mn catalysts is easier due to the higher stability of MnII, but its oxidation during propagation requires activation barriers. In contrast, preactivation of Fe is more difficult and avoids a direct Fe reduction because of the low stability of Fe is only produced at the end of the propagation cycle, favoured by an energetic compensation caused by the simultaneous exothermic oxidation of an alcohol molecule. Fe-catalysed propagation is kinetically favoured since it requires lower activation barriers, and is further assisted by higher adsorption energies of the reactants and lower desorption energies of the products on the active site. The mechanistic information gained can be used for the rational design of improved oxidation catalysts.
Publisher version (URL)https://doi.org/10.1039/C3CP51079D
URIhttp://hdl.handle.net/10261/182986
DOI10.1039/c3cp51079d
ISSN1463-9076
E-ISSN1463-9084
Appears in Collections:(ICP) Artículos
Files in This Item:
File Description SizeFormat 
accesoRestringido.pdf15,38 kBAdobe PDFThumbnail
View/Open
Show full item record
Review this work
 

Related articles:


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.