Mostrar el registro sencillo del ítem
dc.contributor.author
German, Estefania
dc.contributor.author
López Corral, Ignacio
dc.contributor.author
Juan, Alfredo
dc.contributor.author
Brizuela, Graciela Petra
dc.date.available
2018-12-10T14:34:31Z
dc.date.issued
2009-12
dc.identifier.citation
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
dc.identifier.issn
1381-1169
dc.identifier.uri
http://hdl.handle.net/11336/66169
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Ni (1 1 1)
dc.subject
Cyclopentene
dc.subject
Dehydrogenation
dc.subject
Bonding
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
A theoretical study of cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (111)
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-11-22T14:30:12Z
dc.journal.volume
314
dc.journal.number
1-2
dc.journal.pagination
28-34
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
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
dc.description.fil
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
dc.description.fil
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
dc.description.fil
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
dc.journal.title
Journal of Molecular Catalysis A: Chemical
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S1381116909003768
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/j.molcata.2009.08.013
Archivos asociados