Artículo

A bonding study of CO-benzene co-adsorption on Rh(1 1 1)

Gonzalez, Estela AndreaIcon ; Brizuela, Graciela PetraIcon ; Juan, AlfredoIcon ; Jasen, Paula VerónicaIcon
Fecha de publicación: 05/2010
Editorial: Elsevier Science
Revista: Journal of Molecular Catalysis A: Chemical
ISSN: 1381-1169
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:

Resumen

The co-adsorption of carbon monoxide and benzene on Rh(1 1 1) has been studied using density functional calculations. We used the ordered p(3 × 30) surface unit cell for the study. Besides, a comparison of the co-adsorption with CO and benzene two-dimensional networks is also given. The hydrogen of the benzene ring presents a bonding angle of 26°. The electronic structure reveals that the CO does not interact with benzene. Regarding the bonding, the Rh-Rh overlap population decreases 36.7% after co-adsorption, which is almost, the same decrease after CO adsorption. The CO-benzene interaction is very weak and a small Hbenzene-CCO OP of 0.001 is detected.
Palabras clave: Benzene , Co-Adsorption , Dft , Electronic Structure
 
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/68627
URL: https://www.sciencedirect.com/science/article/pii/S1381116910000944
DOI: http://dx.doi.org/10.1016/j.molcata.2010.02.031
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Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR
Citación
Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Juan, Alfredo; Jasen, Paula Verónica; A bonding study of CO-benzene co-adsorption on Rh(1 1 1); Elsevier Science; Journal of Molecular Catalysis A: Chemical; 323; 1-2; 5-2010; 23-27
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