Artículo
NCO formation from CO and NH species over Rh2: A density functional theory study
Fecha de publicación:
04/2004
Editorial:
Elsevier Science
Revista:
Journal of Molecular Catalysis A: Chemical
ISSN:
1381-1169
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
In the present work, the density functional theory formalism was used to study the reaction between coadsorbed CO and NH species, the last coming from ammonia decomposition, to form NCO over Rh2. The optimized structures for each stage of the reaction were obtained and a μ 2(N,C)-CONH precursor state towards the NCO formation was found. The transition states structures were also modeled, which allowed to analyze the reaction pathway. When CO and NH species approach each other, they form easily the precursor state. From this stage, it decomposes to NCO and H surpassing an activation barrier of 1.17 eV. This picture is in agreement with the infrared spectroscopy results obtained in the reaction of CO with NH3 over Rh/Al2O3 catalysts: a gradual decreasing of the feature assigned to the precursor state with a parallel increasing of the characteristic band due to the NCO asymmetric stretching mode.
Palabras clave:
DENSITY FUNCTIONAL THEORY
,
NCO FORMATION
,
RH CATALYST
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Identificadores
Colecciones
Articulos(INQUISUR)
Articulos de INST.DE QUIMICA DEL SUR
Articulos de INST.DE QUIMICA DEL SUR
Citación
Ferullo, Ricardo; Castellani, Norberto Jorge; NCO formation from CO and NH species over Rh2: A density functional theory study; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 212; 1-2; 4-2004; 359-364
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