Artículo
Toluene Adsorption on CeO2 (111) Studied by FTIR and DFT
Fecha de publicación:
04/2022
Editorial:
Springer/Plenum Publishers
Revista:
Topics In Catalysis
ISSN:
1022-5528
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The adsorption of toluene on cerium oxide was investigated by using in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and density functional theory (DFT) calculations. It is shown that the toluene molecule undergoes dissociative adsorption with the loss of a hydrogen atom from the methyl group and the generation of both, a benzyl (C6H5–CH2−) and a surface hydroxyl species. Characteristic infrared signals are observed due to the formation of a methylene group at 2800 cm−1 (ν CH2) and 1300 cm−1 (δ CH2). All vibrational modes were identified combining DFT calculations of the optimized system and experimental evidences. An adsorbed stable benzyl structure was identified with a binding energy of about − 0.65 eV, which supports the experimental findings. Temperature programmed surface reaction followed by DRIFTS and mass spectrometry showed that benzyl species are oxidized by lattice oxygen to benzoate, formate and, finally, to CO and CO2. Understanding the reactivity of ceria surfaces is key to improve the performance of combustion catalysts for volatile organic compounds abatement.
Palabras clave:
BENZYL SPECIES
,
CERIA
,
CERIUM OXIDE
,
VOC OXIDATION
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
Heredia, Laura; Colombo, Estefanía; Quaino, Paola Monica; Collins, Sebastián Enrique; Toluene Adsorption on CeO2 (111) Studied by FTIR and DFT; Springer/Plenum Publishers; Topics In Catalysis; 65; 7-8; 4-2022; 934-943
Compartir
Altmétricas