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
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/66169
Acceder
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network_name_str CONICET Digital (CONICET)
spelling 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 Técnicas2025-10-22T11:38:55Zoai: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:34982025-10-22 11:38:55.684CONICET 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
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score 12.982451

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