Artículo
Mechanistic Investigation of Methanol Oxidation on Au/TiO2: A Combined DRIFT and DFT Study
Belletti, Gustavo Daniel
; Colombo, Estefanía
; Cabana García, Nancy Cecilia
; Quaino, Paola Monica
; Collins, Sebastián Enrique
Fecha de publicación:
05/2022
Editorial:
Springer/Plenum Publishers
Revista:
Topics In Catalysis
ISSN:
1022-5528
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The mechanism of methanol oxidation on a Au/TiO2 catalyst was investigated by combining in situ modulation-excitation diffuse reflectance infrared spectroscopy (MES-DRIFT) with periodic density functional theory (DFT). Adsorbed reaction intermediates and spectators were identified. Methanol dissociatively adsorbs as a methoxy (CH 3O) species on the titania surface, and stepwise oxidizes to formate, carboxyl and CO, carbonates and CO2 at the Au/TiO 2 interface. The role of the metal-support interface is clearly observed experimental and theoretically according to a metal–Au-assisted Mars van Krevelen mechanism. Energy barriers were calculated for each elementary step, and the methoxy oxidation was found to be the rate-limiting step in the proposed scenario.
Palabras clave:
COMBUSTION
,
DFT
,
IN SITU INFRARED
,
REACTION PATHWAY
,
VOLATILE ORGANIC COMPOUNDS
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(INTEC)
Articulos de INST.DE DES.TECNOL.PARA LA IND.QUIMICA (I)
Articulos de INST.DE DES.TECNOL.PARA LA IND.QUIMICA (I)
Articulos(IQAL)
Articulos de INSTITUTO DE QUIMICA APLICADA DEL LITORAL
Articulos de INSTITUTO DE QUIMICA APLICADA DEL LITORAL
Citación
Belletti, Gustavo Daniel; Colombo, Estefanía; Cabana García, Nancy Cecilia; Quaino, Paola Monica; Collins, Sebastián Enrique; Mechanistic Investigation of Methanol Oxidation on Au/TiO2: A Combined DRIFT and DFT Study; Springer/Plenum Publishers; Topics In Catalysis; 65; 7-8; 5-2022; 915-925
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