Artículo
A theoretical view of 1,3-butadiene selective hydrogenation toward cis-2-butene on PdNi layered catalyst
Gómez, Guillermina; Belelli, Patricia Gabriela
; Cabeza, Gabriela Fernanda
; Castellani, Norberto Jorge
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Fecha de publicación:
10/2015
Editorial:
Elsevier Science
Revista:
Applied Surface Science
ISSN:
0169-4332
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The production of cis-2-butene (cis-2B) on Pd/Ni(1 1 1) bimetallic model was evaluated considering two possible reactions: through the hydrogenation of 1,3-butadiene (13BD) adsorbed on a cis-geometry site and through the isomerization of trans-2-butene (trans-2B). For that purpose, density functional theory (DFT) calculations were performed following the corresponding Horiuti–Polanyi mechanisms. In the hydrogenation, two competitive pathways produce cis-2B and trans-2B from 13BD species adsorbed on di-π-cis and 1,2,3,4-tetra-σ sites, respectively. The cis-2B is obtained with smaller energy requirements than the trans-2B isomer in spite of the adsorption of 13BD on the di-π-cis site is 0.10 eV less stable than on the 1,2,3,4-tetra-σ site. On the other hand, the trans-2B previously formed could be isomerized to cis-2B, and vice versa, trough the 2-butyl intermediates, but the elevated energetic barriers to hydrogenate/dehydrogenate both 2B isomers would avoid these processes. In fact, the dehydrogenation reaction is the limiting step of the isomerization reaction. From these results, we infer that on the Pd/Ni(1 1 1) surface the cis-2B isomer is easier to be formed via the 13BD hydrogenation on the di-π-cis site than via the trans/cis isomerization of 2B
Palabras clave:
1,3 Butadiene
,
Isomerization
,
Pd-Ni Surface
,
Periodic Dft
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Colecciones
Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos de INSTITUTO DE FISICA DEL SUR
Citación
Gómez, Guillermina; Belelli, Patricia Gabriela; Cabeza, Gabriela Fernanda; Castellani, Norberto Jorge; A theoretical view of 1,3-butadiene selective hydrogenation toward cis-2-butene on PdNi layered catalyst; Elsevier Science; Applied Surface Science; 353; 10-2015; 820-828
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