Reactivity of Cobalt-Fullerene Complexes towards Deuterium

The adsorption of molecular deuterium (D2) onto charged cobalt-fullerene-complexes ConC60 + (n=1–8) is measured experimentally in a few-collision reaction cell. The reactivity is strongly size-dependent, hinting at clustering of the transition metal atoms on the fullerenes. Formation and desorption...

Descripción completa

Detalles Bibliográficos
Autores: Vanbuel, Jan, German, Estefania, Libeert, Guillaume, Veys, Koen, Moens, Janni, Alonso, Julio A., López, María J., Janssens, Ewald
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2020
País:Argentina
Institución:Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio:CONICET Digital (CONICET)
Idioma:inglés
OAI Identifier:oai:ri.conicet.gov.ar:11336/144658
Acceso en línea:http://hdl.handle.net/11336/144658
Access Level:acceso abierto
Palabra clave:DENSITY FUNCTIONAL THEORY
FULLERENES
HYDROGEN ADSORPTION
MASS SPECTROMETRY
METAL CLUSTERS
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
id AR_5ad5c8cc4b7df2b27d2cded8aec0ed41
oai_identifier_str oai:ri.conicet.gov.ar:11336/144658
network_acronym_str AR
network_name_str Argentina
repository_id_str
spelling Reactivity of Cobalt-Fullerene Complexes towards DeuteriumVanbuel, JanGerman, EstefaniaLibeert, GuillaumeVeys, KoenMoens, JanniAlonso, Julio A.López, María J.Janssens, EwaldDENSITY FUNCTIONAL THEORYFULLERENESHYDROGEN ADSORPTIONMASS SPECTROMETRYMETAL CLUSTERShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The adsorption of molecular deuterium (D2) onto charged cobalt-fullerene-complexes ConC60 + (n=1–8) is measured experimentally in a few-collision reaction cell. The reactivity is strongly size-dependent, hinting at clustering of the transition metal atoms on the fullerenes. Formation and desorption rate constants are obtained from the pressure-dependent deuterogenation curves. DFT calculations indeed find that this transition metal clustering is energetically more favorable than decorating the fullerene. For n=1, D2 is predicted to bind molecularly and for n=2 dissociative and molecular configurations are quasi-isoenergetic. For n=3–8, dissociation of D2 is thermodynamically preferred. However, reaching the ground state configuration with dissociated deuterium on the timescale of the experiment may be hindered by dissociation barriers.Fil: Vanbuel, Jan. Katholikie Universiteit Leuven; BélgicaFil: German, Estefania. Universidad de Valladolid; España. 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: Libeert, Guillaume. Katholikie Universiteit Leuven; BélgicaFil: Veys, Koen. Katholikie Universiteit Leuven; BélgicaFil: Moens, Janni. Katholikie Universiteit Leuven; BélgicaFil: Alonso, Julio A.. Donostia International Physics Center; España. Universidad de Valladolid; EspañaFil: López, María J.. Universidad de Valladolid; EspañaFil: Janssens, Ewald. Katholikie Universiteit Leuven; BélgicaWiley VCH Verlag2020-03-31info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/144658Vanbuel, Jan; German, Estefania; Libeert, Guillaume; Veys, Koen; Moens, Janni; et al.; Reactivity of Cobalt-Fullerene Complexes towards Deuterium; Wiley VCH Verlag; Chemphyschem; 21; 10; 31-3-2020; 1012-10181439-4235CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/cphc.202000146info:eu-repo/semantics/altIdentifier/url/https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cphc.202000146info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2024-05-08T13:33:36Zoai:ri.conicet.gov.ar:11336/144658instacron: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:34982024-05-08 13:33:36.535CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Reactivity of Cobalt-Fullerene Complexes towards Deuterium
title Reactivity of Cobalt-Fullerene Complexes towards Deuterium
spellingShingle Reactivity of Cobalt-Fullerene Complexes towards Deuterium
Vanbuel, Jan
DENSITY FUNCTIONAL THEORY
FULLERENES
HYDROGEN ADSORPTION
MASS SPECTROMETRY
METAL CLUSTERS
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
title_short Reactivity of Cobalt-Fullerene Complexes towards Deuterium
title_full Reactivity of Cobalt-Fullerene Complexes towards Deuterium
title_fullStr Reactivity of Cobalt-Fullerene Complexes towards Deuterium
title_full_unstemmed Reactivity of Cobalt-Fullerene Complexes towards Deuterium
title_sort Reactivity of Cobalt-Fullerene Complexes towards Deuterium
dc.creator.none.fl_str_mv Vanbuel, Jan
German, Estefania
Libeert, Guillaume
Veys, Koen
Moens, Janni
Alonso, Julio A.
López, María J.
Janssens, Ewald
author Vanbuel, Jan
author_facet Vanbuel, Jan
German, Estefania
Libeert, Guillaume
Veys, Koen
Moens, Janni
Alonso, Julio A.
López, María J.
Janssens, Ewald
author_role author
author2 German, Estefania
Libeert, Guillaume
Veys, Koen
Moens, Janni
Alonso, Julio A.
López, María J.
Janssens, Ewald
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv DENSITY FUNCTIONAL THEORY
FULLERENES
HYDROGEN ADSORPTION
MASS SPECTROMETRY
METAL CLUSTERS
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
topic DENSITY FUNCTIONAL THEORY
FULLERENES
HYDROGEN ADSORPTION
MASS SPECTROMETRY
METAL CLUSTERS
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
description The adsorption of molecular deuterium (D2) onto charged cobalt-fullerene-complexes ConC60 + (n=1–8) is measured experimentally in a few-collision reaction cell. The reactivity is strongly size-dependent, hinting at clustering of the transition metal atoms on the fullerenes. Formation and desorption rate constants are obtained from the pressure-dependent deuterogenation curves. DFT calculations indeed find that this transition metal clustering is energetically more favorable than decorating the fullerene. For n=1, D2 is predicted to bind molecularly and for n=2 dissociative and molecular configurations are quasi-isoenergetic. For n=3–8, dissociation of D2 is thermodynamically preferred. However, reaching the ground state configuration with dissociated deuterium on the timescale of the experiment may be hindered by dissociation barriers.
publishDate 2020
dc.date.none.fl_str_mv 2020-03-31
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/11336/144658
Vanbuel, Jan; German, Estefania; Libeert, Guillaume; Veys, Koen; Moens, Janni; et al.; Reactivity of Cobalt-Fullerene Complexes towards Deuterium; Wiley VCH Verlag; Chemphyschem; 21; 10; 31-3-2020; 1012-1018
1439-4235
CONICET Digital
CONICET
url http://hdl.handle.net/11336/144658
identifier_str_mv Vanbuel, Jan; German, Estefania; Libeert, Guillaume; Veys, Koen; Moens, Janni; et al.; Reactivity of Cobalt-Fullerene Complexes towards Deuterium; Wiley VCH Verlag; Chemphyschem; 21; 10; 31-3-2020; 1012-1018
1439-4235
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/cphc.202000146
info:eu-repo/semantics/altIdentifier/url/https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cphc.202000146
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 Wiley VCH Verlag
publisher.none.fl_str_mv Wiley VCH Verlag
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
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_ 1799194654414995456
score 15,812429

Similares en LA Referencia