Density functional study of acrolein adsorption on Pt (111)

Autores
Pirillo, Silvina; López Corral, Ignacio; German, Estefania; Juan, Alfredo
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The electronic structure and bonding of acrolein (propenal) adsorption on Pt (111) were studied by density functional calculations (DFT). We optimized different adsorption configurations on the surface using the VASP code. The energetic study indicates that acrolein trans isomers are less stable on the Pt surface than cis configurations, which have a similar stability in all cases. We found that the inclusion of Van der Waals (vdW) corrections does not change the obtained adsorption geometries or preferential sites relative energies. We also analyzed the evolution of the chemical bonding changes in the adsorbate and the metal surface by crystal orbital overlap population (COOP) and overlap population (OP) analysis of selected bonds. Except for the h1 configuration, the adsorption of acrolein on the surface is mainly due to the formation of CePt bonds. We also found that the acrolein C pz orbital, perpendicular to the surface, play an important role in the adsorption, as well as Pt pz and dz 2 orbitals, whose lobes are well oriented to overlap with the adsorbate orbitals.
Fil: Pirillo, Silvina. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Química del Sur; Argentina
Fil: López Corral, Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Química del Sur; Argentina
Fil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina
Materia
ACROLEIN
ADSORPTION
BONDING
DFT
PT (111)
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/2061
Acceder
id CONICETDig_cfebe8cd02f4cdec240d2f55d2e42986
oai_identifier_str oai:ri.conicet.gov.ar:11336/2061
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Density functional study of acrolein adsorption on Pt (111)Pirillo, SilvinaLópez Corral, IgnacioGerman, EstefaniaJuan, AlfredoACROLEINADSORPTIONBONDINGDFTPT (111)https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The electronic structure and bonding of acrolein (propenal) adsorption on Pt (111) were studied by density functional calculations (DFT). We optimized different adsorption configurations on the surface using the VASP code. The energetic study indicates that acrolein trans isomers are less stable on the Pt surface than cis configurations, which have a similar stability in all cases. We found that the inclusion of Van der Waals (vdW) corrections does not change the obtained adsorption geometries or preferential sites relative energies. We also analyzed the evolution of the chemical bonding changes in the adsorbate and the metal surface by crystal orbital overlap population (COOP) and overlap population (OP) analysis of selected bonds. Except for the h1 configuration, the adsorption of acrolein on the surface is mainly due to the formation of CePt bonds. We also found that the acrolein C pz orbital, perpendicular to the surface, play an important role in the adsorption, as well as Pt pz and dz 2 orbitals, whose lobes are well oriented to overlap with the adsorbate orbitals.Fil: Pirillo, Silvina. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Química del Sur; ArgentinaFil: López Corral, Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Química del Sur; ArgentinaFil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; ArgentinaPergamon-Elsevier Science Ltd2014-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/2061Pirillo, Silvina; López Corral, Ignacio; German, Estefania; Juan, Alfredo; Density functional study of acrolein adsorption on Pt (111); Pergamon-Elsevier Science Ltd; Vacuum; 99; 1-2014; 259-2640042-207Xenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0042207X13002108info:eu-repo/semantics/altIdentifier/doi/10.1016/j.vacuum.2013.06.013info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:00:16Zoai:ri.conicet.gov.ar:11336/2061instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-15 15:00:16.48CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Density functional study of acrolein adsorption on Pt (111)
title Density functional study of acrolein adsorption on Pt (111)
spellingShingle Density functional study of acrolein adsorption on Pt (111)
Pirillo, Silvina
ACROLEIN
ADSORPTION
BONDING
DFT
PT (111)
title_short Density functional study of acrolein adsorption on Pt (111)
title_full Density functional study of acrolein adsorption on Pt (111)
title_fullStr Density functional study of acrolein adsorption on Pt (111)
title_full_unstemmed Density functional study of acrolein adsorption on Pt (111)
title_sort Density functional study of acrolein adsorption on Pt (111)
dc.creator.none.fl_str_mv Pirillo, Silvina
López Corral, Ignacio
German, Estefania
Juan, Alfredo
author Pirillo, Silvina
author_facet Pirillo, Silvina
López Corral, Ignacio
German, Estefania
Juan, Alfredo
author_role author
author2 López Corral, Ignacio
German, Estefania
Juan, Alfredo
author2_role author
author
author
dc.subject.none.fl_str_mv ACROLEIN
ADSORPTION
BONDING
DFT
PT (111)
topic ACROLEIN
ADSORPTION
BONDING
DFT
PT (111)
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The electronic structure and bonding of acrolein (propenal) adsorption on Pt (111) were studied by density functional calculations (DFT). We optimized different adsorption configurations on the surface using the VASP code. The energetic study indicates that acrolein trans isomers are less stable on the Pt surface than cis configurations, which have a similar stability in all cases. We found that the inclusion of Van der Waals (vdW) corrections does not change the obtained adsorption geometries or preferential sites relative energies. We also analyzed the evolution of the chemical bonding changes in the adsorbate and the metal surface by crystal orbital overlap population (COOP) and overlap population (OP) analysis of selected bonds. Except for the h1 configuration, the adsorption of acrolein on the surface is mainly due to the formation of CePt bonds. We also found that the acrolein C pz orbital, perpendicular to the surface, play an important role in the adsorption, as well as Pt pz and dz 2 orbitals, whose lobes are well oriented to overlap with the adsorbate orbitals.
Fil: Pirillo, Silvina. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Química del Sur; Argentina
Fil: López Corral, Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Química del Sur; Argentina
Fil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina
description The electronic structure and bonding of acrolein (propenal) adsorption on Pt (111) were studied by density functional calculations (DFT). We optimized different adsorption configurations on the surface using the VASP code. The energetic study indicates that acrolein trans isomers are less stable on the Pt surface than cis configurations, which have a similar stability in all cases. We found that the inclusion of Van der Waals (vdW) corrections does not change the obtained adsorption geometries or preferential sites relative energies. We also analyzed the evolution of the chemical bonding changes in the adsorbate and the metal surface by crystal orbital overlap population (COOP) and overlap population (OP) analysis of selected bonds. Except for the h1 configuration, the adsorption of acrolein on the surface is mainly due to the formation of CePt bonds. We also found that the acrolein C pz orbital, perpendicular to the surface, play an important role in the adsorption, as well as Pt pz and dz 2 orbitals, whose lobes are well oriented to overlap with the adsorbate orbitals.
publishDate 2014
dc.date.none.fl_str_mv 2014-01
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/2061
Pirillo, Silvina; López Corral, Ignacio; German, Estefania; Juan, Alfredo; Density functional study of acrolein adsorption on Pt (111); Pergamon-Elsevier Science Ltd; Vacuum; 99; 1-2014; 259-264
0042-207X
url http://hdl.handle.net/11336/2061
identifier_str_mv Pirillo, Silvina; López Corral, Ignacio; German, Estefania; Juan, Alfredo; Density functional study of acrolein adsorption on Pt (111); Pergamon-Elsevier Science Ltd; Vacuum; 99; 1-2014; 259-264
0042-207X
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0042207X13002108
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.vacuum.2013.06.013
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.22299

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