A DFT study of cyclopropane adsorption on Pt(1 1 1) : electronic structure and bonding

Autores
German, Estefania; López Corral, Ignacio; Pirillo, Silvina; Juan, Alfredo; Brizuela, Graciela Petra
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We have studied the adsorption of cyclopropane (c-C3H6) on Pt(1 1 1) by means of the density functional theory (DFT). We have investigated the preferential adsorption geometry, considering different adsorption sites and bonding configurations for the molecular adsorbate. We have also computed the electronic structure and bonding interactions by means of density of states (DOS), crystal orbital overlap population (OPDOS), and overlap population (OP) analysis. Our results show a small preference for Bridge and Top adsorption sites with the cyclopropane ring parallel to the surface. PtC equilibrium distance is ∼3.5 Å and a weak bond is formed during adsorption. The main bonding interaction comes from the PtH overlap population. Pt 5pz orbitals play an important role in the bonding between c-C3H6 and the surface. We have found that Van der Waals (vdW) corrections to the energies improve the adsorption values without changing the preferential site geometries.
Fil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física 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. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Pirillo, Silvina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Materia
Pt(1 1 1)
Adsorption
Cyclopropane
Dft
Bonding
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:11336/29880
Acceder
id CONICETDig_88c3cae11a3982cb0e6234e91dfdce36
oai_identifier_str oai:ri.conicet.gov.ar:11336/29880
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A DFT study of cyclopropane adsorption on Pt(1 1 1) : electronic structure and bondingGerman, EstefaniaLópez Corral, IgnacioPirillo, SilvinaJuan, AlfredoBrizuela, Graciela PetraPt(1 1 1)AdsorptionCyclopropaneDftBondinghttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We have studied the adsorption of cyclopropane (c-C3H6) on Pt(1 1 1) by means of the density functional theory (DFT). We have investigated the preferential adsorption geometry, considering different adsorption sites and bonding configurations for the molecular adsorbate. We have also computed the electronic structure and bonding interactions by means of density of states (DOS), crystal orbital overlap population (OPDOS), and overlap population (OP) analysis. Our results show a small preference for Bridge and Top adsorption sites with the cyclopropane ring parallel to the surface. PtC equilibrium distance is ∼3.5 Å and a weak bond is formed during adsorption. The main bonding interaction comes from the PtH overlap population. Pt 5pz orbitals play an important role in the bonding between c-C3H6 and the surface. We have found that Van der Waals (vdW) corrections to the energies improve the adsorption values without changing the preferential site geometries.Fil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: López Corral, Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Pirillo, Silvina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaElsevier Science2014-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/29880German, Estefania; López Corral, Ignacio; Pirillo, Silvina; Juan, Alfredo; Brizuela, Graciela Petra; A DFT study of cyclopropane adsorption on Pt(1 1 1) : electronic structure and bonding; Elsevier Science; Applied Surface Science; 303; 3-2014; 324-3300169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2014.02.177info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433214004929info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:06:21Zoai:ri.conicet.gov.ar:11336/29880instacron: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:34982025-09-03 10:06:22.097CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A DFT study of cyclopropane adsorption on Pt(1 1 1) : electronic structure and bonding
title A DFT study of cyclopropane adsorption on Pt(1 1 1) : electronic structure and bonding
spellingShingle A DFT study of cyclopropane adsorption on Pt(1 1 1) : electronic structure and bonding
German, Estefania
Pt(1 1 1)
Adsorption
Cyclopropane
Dft
Bonding
title_short A DFT study of cyclopropane adsorption on Pt(1 1 1) : electronic structure and bonding
title_full A DFT study of cyclopropane adsorption on Pt(1 1 1) : electronic structure and bonding
title_fullStr A DFT study of cyclopropane adsorption on Pt(1 1 1) : electronic structure and bonding
title_full_unstemmed A DFT study of cyclopropane adsorption on Pt(1 1 1) : electronic structure and bonding
title_sort A DFT study of cyclopropane adsorption on Pt(1 1 1) : electronic structure and bonding
dc.creator.none.fl_str_mv German, Estefania
López Corral, Ignacio
Pirillo, Silvina
Juan, Alfredo
Brizuela, Graciela Petra
author German, Estefania
author_facet German, Estefania
López Corral, Ignacio
Pirillo, Silvina
Juan, Alfredo
Brizuela, Graciela Petra
author_role author
author2 López Corral, Ignacio
Pirillo, Silvina
Juan, Alfredo
Brizuela, Graciela Petra
author2_role author
author
author
author
dc.subject.none.fl_str_mv Pt(1 1 1)
Adsorption
Cyclopropane
Dft
Bonding
topic Pt(1 1 1)
Adsorption
Cyclopropane
Dft
Bonding
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We have studied the adsorption of cyclopropane (c-C3H6) on Pt(1 1 1) by means of the density functional theory (DFT). We have investigated the preferential adsorption geometry, considering different adsorption sites and bonding configurations for the molecular adsorbate. We have also computed the electronic structure and bonding interactions by means of density of states (DOS), crystal orbital overlap population (OPDOS), and overlap population (OP) analysis. Our results show a small preference for Bridge and Top adsorption sites with the cyclopropane ring parallel to the surface. PtC equilibrium distance is ∼3.5 Å and a weak bond is formed during adsorption. The main bonding interaction comes from the PtH overlap population. Pt 5pz orbitals play an important role in the bonding between c-C3H6 and the surface. We have found that Van der Waals (vdW) corrections to the energies improve the adsorption values without changing the preferential site geometries.
Fil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física 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. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Pirillo, Silvina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
description We have studied the adsorption of cyclopropane (c-C3H6) on Pt(1 1 1) by means of the density functional theory (DFT). We have investigated the preferential adsorption geometry, considering different adsorption sites and bonding configurations for the molecular adsorbate. We have also computed the electronic structure and bonding interactions by means of density of states (DOS), crystal orbital overlap population (OPDOS), and overlap population (OP) analysis. Our results show a small preference for Bridge and Top adsorption sites with the cyclopropane ring parallel to the surface. PtC equilibrium distance is ∼3.5 Å and a weak bond is formed during adsorption. The main bonding interaction comes from the PtH overlap population. Pt 5pz orbitals play an important role in the bonding between c-C3H6 and the surface. We have found that Van der Waals (vdW) corrections to the energies improve the adsorption values without changing the preferential site geometries.
publishDate 2014
dc.date.none.fl_str_mv 2014-03
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/11336/29880
German, Estefania; López Corral, Ignacio; Pirillo, Silvina; Juan, Alfredo; Brizuela, Graciela Petra; A DFT study of cyclopropane adsorption on Pt(1 1 1) : electronic structure and bonding; Elsevier Science; Applied Surface Science; 303; 3-2014; 324-330
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/29880
identifier_str_mv German, Estefania; López Corral, Ignacio; Pirillo, Silvina; Juan, Alfredo; Brizuela, Graciela Petra; A DFT study of cyclopropane adsorption on Pt(1 1 1) : electronic structure and bonding; Elsevier Science; Applied Surface Science; 303; 3-2014; 324-330
0169-4332
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2014.02.177
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433214004929
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
application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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
_version_ 1842269955331981312
score 13.13397

Publicaciones similares