A theoretical study of cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (111)
- Autores
- German, Estefania; López Corral, Ignacio; Juan, Alfredo; Brizuela, Graciela Petra
- Año de publicación
- 2009
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- The cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (1 1 1) is studied using density functional theory (DFT) calculations. The Ni (1 1 1) surface was modeled through a unit cell of 64-atoms, while the preferred site and adsorption geometry corresponding to reactants and products were taken from previous works. We analyzed two possible mechanisms of reaction: a simultaneous dehydrogenation reaction, removing three hydrogen atoms at the same time, and a sequential dehydrogenation reaction, removing one hydrogen at a time. The geometry for each intermediate was also optimized. Results show that the sequential mechanism is kinetically favored over the simultaneous one. A bonding mechanism dominated by electron donation from H 1s orbital of cyclic intermediaries and c-C5H5− into the metal orbitals is also found.
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 Física del Sur. Universidad Nacional del Sur. Departamento de Física. 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. 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
-
Ni (1 1 1)
Cyclopentene
Dehydrogenation
Bonding - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/66169
Ver los metadatos del registro completo
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A theoretical study of cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (111)German, EstefaniaLópez Corral, IgnacioJuan, AlfredoBrizuela, Graciela PetraNi (1 1 1)CyclopenteneDehydrogenationBondinghttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (1 1 1) is studied using density functional theory (DFT) calculations. The Ni (1 1 1) surface was modeled through a unit cell of 64-atoms, while the preferred site and adsorption geometry corresponding to reactants and products were taken from previous works. We analyzed two possible mechanisms of reaction: a simultaneous dehydrogenation reaction, removing three hydrogen atoms at the same time, and a sequential dehydrogenation reaction, removing one hydrogen at a time. The geometry for each intermediate was also optimized. Results show that the sequential mechanism is kinetically favored over the simultaneous one. A bonding mechanism dominated by electron donation from H 1s orbital of cyclic intermediaries and c-C5H5− into the metal orbitals is also found.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 Física del Sur. Universidad Nacional del Sur. Departamento de Física. 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. 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 Science2009-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/66169German, Estefania; López Corral, Ignacio; Juan, Alfredo; Brizuela, Graciela Petra; A theoretical study of cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (111); Elsevier Science; Journal of Molecular Catalysis A: Chemical; 314; 1-2; 12-2009; 28-341381-1169CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S1381116909003768info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molcata.2009.08.013info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:09:03Zoai:ri.conicet.gov.ar:11336/66169instacron: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:34982025-09-29 10:09:04.021CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
A theoretical study of cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (111) |
title |
A theoretical study of cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (111) |
spellingShingle |
A theoretical study of cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (111) German, Estefania Ni (1 1 1) Cyclopentene Dehydrogenation Bonding |
title_short |
A theoretical study of cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (111) |
title_full |
A theoretical study of cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (111) |
title_fullStr |
A theoretical study of cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (111) |
title_full_unstemmed |
A theoretical study of cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (111) |
title_sort |
A theoretical study of cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (111) |
dc.creator.none.fl_str_mv |
German, Estefania López Corral, Ignacio Juan, Alfredo Brizuela, Graciela Petra |
author |
German, Estefania |
author_facet |
German, Estefania López Corral, Ignacio Juan, Alfredo Brizuela, Graciela Petra |
author_role |
author |
author2 |
López Corral, Ignacio Juan, Alfredo Brizuela, Graciela Petra |
author2_role |
author author author |
dc.subject.none.fl_str_mv |
Ni (1 1 1) Cyclopentene Dehydrogenation Bonding |
topic |
Ni (1 1 1) Cyclopentene Dehydrogenation 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 |
The cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (1 1 1) is studied using density functional theory (DFT) calculations. The Ni (1 1 1) surface was modeled through a unit cell of 64-atoms, while the preferred site and adsorption geometry corresponding to reactants and products were taken from previous works. We analyzed two possible mechanisms of reaction: a simultaneous dehydrogenation reaction, removing three hydrogen atoms at the same time, and a sequential dehydrogenation reaction, removing one hydrogen at a time. The geometry for each intermediate was also optimized. Results show that the sequential mechanism is kinetically favored over the simultaneous one. A bonding mechanism dominated by electron donation from H 1s orbital of cyclic intermediaries and c-C5H5− into the metal orbitals is also found. 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 Física del Sur. Universidad Nacional del Sur. Departamento de Física. 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. 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 |
The cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (1 1 1) is studied using density functional theory (DFT) calculations. The Ni (1 1 1) surface was modeled through a unit cell of 64-atoms, while the preferred site and adsorption geometry corresponding to reactants and products were taken from previous works. We analyzed two possible mechanisms of reaction: a simultaneous dehydrogenation reaction, removing three hydrogen atoms at the same time, and a sequential dehydrogenation reaction, removing one hydrogen at a time. The geometry for each intermediate was also optimized. Results show that the sequential mechanism is kinetically favored over the simultaneous one. A bonding mechanism dominated by electron donation from H 1s orbital of cyclic intermediaries and c-C5H5− into the metal orbitals is also found. |
publishDate |
2009 |
dc.date.none.fl_str_mv |
2009-12 |
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/11336/66169 German, Estefania; López Corral, Ignacio; Juan, Alfredo; Brizuela, Graciela Petra; A theoretical study of cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (111); Elsevier Science; Journal of Molecular Catalysis A: Chemical; 314; 1-2; 12-2009; 28-34 1381-1169 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/66169 |
identifier_str_mv |
German, Estefania; López Corral, Ignacio; Juan, Alfredo; Brizuela, Graciela Petra; A theoretical study of cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (111); Elsevier Science; Journal of Molecular Catalysis A: Chemical; 314; 1-2; 12-2009; 28-34 1381-1169 CONICET Digital CONICET |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S1381116909003768 info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molcata.2009.08.013 |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ |
dc.format.none.fl_str_mv |
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_ |
1844613964900597760 |
score |
13.070432 |