Artículo
Formation of nitric oxide dimers on MgO-supported gold particles
Fuente, Silvia Andrea
; Fortunato, Leandro Federico
; Domancich, Nicolás Fernando
; Castellani, Norberto Jorge
; Ferullo, Ricardo
Fecha de publicación:
12/2012
Editorial:
Elsevier Science
Revista:
Surface Science
ISSN:
0039-6028
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
We present density functional theory (DFT) calculations on the formation of nitric oxide dimers (N 2O 2) on Au atoms, dimers and trimers adsorbed on regular O 2 - sites and neutral oxygen vacancies (F s sites) of the MgO(100) surface. The study of the N 2O 2 species is of great interest since it has been detected in the NO reduction reaction as an intermediate towards the formation of N 2O. We found that the coupling of a NO molecule with a previously adsorbed one on Au/MgO is energetically favorable on Au 1 and Au 3, but unfavorable on Au 2. The stability of N 2O 2 is in direct relation with the amount of charge taken from the support. Furthermore, one of the N - O bonds can be activated as a result of the attraction between the negatively charged NO dimer and the ionic oxide surface. In fact, for Au 1 anchored on the F s site a barrierless reaction occurs between N 2O 2 and a third NO molecule, forming adsorbed N 2O and NO 2. © 2012 Elsevier B.V. All rights reserved.
Palabras clave:
Au/Mgo
,
Cluster Model
,
Dft
,
Gold Clusters
,
N 2o 2
,
Nitric Oxide
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Colecciones
Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos(INQUISUR)
Articulos de INST.DE QUIMICA DEL SUR
Articulos de INST.DE QUIMICA DEL SUR
Citación
Fuente, Silvia Andrea; Fortunato, Leandro Federico; Domancich, Nicolás Fernando; Castellani, Norberto Jorge; Ferullo, Ricardo; Formation of nitric oxide dimers on MgO-supported gold particles; Elsevier Science; Surface Science; 606; 23-24; 12-2012; 1948-1953
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