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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Guardado en:
Detalles Bibliográficos
Publicado: 2015
Materias:
Adsorption
Chemical bonds
Density functional theory
Ammoxidation reactions
Double bonds
Non-stoichiometric
Orbitals
Propylene
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v119_n9_p4967_Seitz
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 paper:paper_19327447_v119_n9_p4967_Seitz
record_format dspace
spelling paper:paper_19327447_v119_n9_p4967_Seitz2023-06-08T16:31:38Z Propylene adsorption on a nonstoichiometric VSbO4(110) surface 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. 2015 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v119_n9_p4967_Seitz 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
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.
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
publishDate 2015
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v119_n9_p4967_Seitz
http://hdl.handle.net/20.500.12110/paper_19327447_v119_n9_p4967_Seitz
_version_ 1768543725847314432

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