Propylene adsorption on a nonstoichiometric VSbO4(110) surface

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 corres...

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Autores principales: Seitz, H., Luna, C., Juan, A., Brizuela, G., Irigoyen, B.
Formato: JOUR
Materias:
Adsorption
Chemical bonds
Density functional theory
Ammoxidation reactions
Double bonds
Non-stoichiometric
Orbitals
Propylene
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_19327447_v119_n9_p4967_Seitz
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_19327447_v119_n9_p4967_Seitz
record_format dspace
spelling todo:paper_19327447_v119_n9_p4967_Seitz2023-10-03T16:36:02Z Propylene adsorption on a nonstoichiometric VSbO4(110) surface Seitz, H. Luna, C. Juan, A. Brizuela, G. Irigoyen, B. Adsorption Chemical bonds Density functional theory Ammoxidation reactions Double bonds Non-stoichiometric Orbitals Propylene 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_19327447_v119_n9_p4967_Seitz
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Adsorption
Chemical bonds
Density functional theory
Ammoxidation reactions
Double bonds
Non-stoichiometric
Orbitals
Propylene
spellingShingle Adsorption
Chemical bonds
Density functional theory
Ammoxidation reactions
Double bonds
Non-stoichiometric
Orbitals
Propylene
Seitz, H.
Luna, C.
Juan, A.
Brizuela, G.
Irigoyen, B.
Propylene adsorption on a nonstoichiometric VSbO4(110) surface
topic_facet Adsorption
Chemical bonds
Density functional theory
Ammoxidation reactions
Double bonds
Non-stoichiometric
Orbitals
Propylene
description 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.
format JOUR
author Seitz, H.
Luna, C.
Juan, A.
Brizuela, G.
Irigoyen, B.
author_facet Seitz, H.
Luna, C.
Juan, A.
Brizuela, G.
Irigoyen, B.
author_sort Seitz, H.
title Propylene adsorption on a nonstoichiometric VSbO4(110) surface
title_short Propylene adsorption on a nonstoichiometric VSbO4(110) surface
title_full Propylene adsorption on a nonstoichiometric VSbO4(110) surface
title_fullStr Propylene adsorption on a nonstoichiometric VSbO4(110) surface
title_full_unstemmed Propylene adsorption on a nonstoichiometric VSbO4(110) surface
title_sort propylene adsorption on a nonstoichiometric vsbo4(110) surface
url http://hdl.handle.net/20.500.12110/paper_19327447_v119_n9_p4967_Seitz
work_keys_str_mv AT seitzh propyleneadsorptiononanonstoichiometricvsbo4110surface
AT lunac propyleneadsorptiononanonstoichiometricvsbo4110surface
AT juana propyleneadsorptiononanonstoichiometricvsbo4110surface
AT brizuelag propyleneadsorptiononanonstoichiometricvsbo4110surface
AT irigoyenb propyleneadsorptiononanonstoichiometricvsbo4110surface
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