Artículo

Seitz, H.; Luna, C.; Juan, A.; Brizuela, G.; Irigoyen, B. "Propylene adsorption on a nonstoichiometric VSbO4(110) surface" (2015) Journal of Physical Chemistry C. 119(9):4967-4975
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Abstract:

Density functional theory calculations were performed to investigate propylene adsorption on the nonstoichiometric VSbO4(110) surface. V and Sb sites and two extreme ways of propylene approximation to the surface were considered. Among the six computed configurations, the most stable geometry corresponds to a parallel approach on the surface on a Sb site. This geometry makes possible a simultaneous adsorption of NH3 on a V site during the ammoxidation reaction to acrylonitrile. Sb(5s and 5p orbitals) interactions with C(2p) from double bond C=C were found, and no interactions with H atoms of CH3 and CH2 were produced. © 2015 American Chemical Society.

Registro:

Documento: Artículo
Título:Propylene adsorption on a nonstoichiometric VSbO4(110) surface
Autor:Seitz, H.; Luna, C.; Juan, A.; Brizuela, G.; Irigoyen, B.
Filiación:Departamento de Fisica, IFISUR (UNS-CONICET), Av. Alem 1253, Bahía Blanca, 8000, Argentina
Departamento de Ingeniería Química, Universidad de Buenos Aires, Ciudad Universitaria, Ciudad Autónoma de Buenos Aires, C1428EGA, Argentina
Palabras clave:Adsorption; Chemical bonds; Density functional theory; Ammoxidation reactions; Double bonds; Non-stoichiometric; Orbitals; Propylene
Año:2015
Volumen:119
Número:9
Página de inicio:4967
Página de fin:4975
DOI: http://dx.doi.org/10.1021/acs.jpcc.5b00055
Título revista:Journal of Physical Chemistry C
Título revista abreviado:J. Phys. Chem. C
ISSN:19327447
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v119_n9_p4967_Seitz

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Citas:

---------- APA ----------
Seitz, H., Luna, C., Juan, A., Brizuela, G. & Irigoyen, B. (2015) . Propylene adsorption on a nonstoichiometric VSbO4(110) surface. Journal of Physical Chemistry C, 119(9), 4967-4975.
http://dx.doi.org/10.1021/acs.jpcc.5b00055
---------- CHICAGO ----------
Seitz, H., Luna, C., Juan, A., Brizuela, G., Irigoyen, B. "Propylene adsorption on a nonstoichiometric VSbO4(110) surface" . Journal of Physical Chemistry C 119, no. 9 (2015) : 4967-4975.
http://dx.doi.org/10.1021/acs.jpcc.5b00055
---------- MLA ----------
Seitz, H., Luna, C., Juan, A., Brizuela, G., Irigoyen, B. "Propylene adsorption on a nonstoichiometric VSbO4(110) surface" . Journal of Physical Chemistry C, vol. 119, no. 9, 2015, pp. 4967-4975.
http://dx.doi.org/10.1021/acs.jpcc.5b00055
---------- VANCOUVER ----------
Seitz, H., Luna, C., Juan, A., Brizuela, G., Irigoyen, B. Propylene adsorption on a nonstoichiometric VSbO4(110) surface. J. Phys. Chem. C. 2015;119(9):4967-4975.
http://dx.doi.org/10.1021/acs.jpcc.5b00055