Theoretical study of the adsorption of hydrogen on cobalt clusters

Producción Científica

Detalles Bibliográficos
Autores: García Díez, Kevin, Fernández Fernández, Julio, Alonso Martín, Julio Alfonso, López Santodomingo, María José
Tipo de recurso: artículo
Fecha de publicación:2018
País:España
Institución:Universidad de Valladolid
Repositorio:UVaDOC. Repositorio Documental de la Universidad de Valladolid
OAI Identifier:oai:uvadoc.uva.es:10324/32641
Acceso en línea:https://doi.org/10.1039/C8CP03048K
http://uvadoc.uva.es/handle/10324/32641
Access Level:acceso abierto
Palabra clave:Absorción de hidrógeno
Adsorption of hydrogen
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spelling Theoretical study of the adsorption of hydrogen on cobalt clustersGarcía Díez, KevinFernández Fernández, JulioAlonso Martín, Julio AlfonsoLópez Santodomingo, María JoséAbsorción de hidrógenoAdsorption of hydrogenProducción CientíficaAdsorption and dissociation of molecular hydrogen on transition metal clusters are basic processes of broad technological application in fields such as catalysis, hydrogenation reactions, hydrogen fuel cells, hydrogen storage, etc. Here we focus on two cobalt clusters, Co6 and Co13, and use the density functional formalism to investigate: (i) the mechanisms for adsorption and dissociation of hydrogen, and (ii) the competition between the two processes as the amount of hydrogen increases towards cluster saturation. The dissociative adsorption of hydrogen is the preferred adsorption channel for low coverage. Each individual H atom binds to the cluster with an ionic type of bonding, similar to that in metal hydrides. The electronic levels of the H atoms hybridize with the deepest levels of the Co cluster, leading to the stabilization of the system. In contrast H2 binds to the cluster with a weak covalent type of bond and the electronic density of the molecule becomes polarized. The electronic levels of the molecule are deeper than those of the Co cluster and do not hybridize with them, which explains the weak bonding of the molecule to the cluster. Interestingly, the high magnetic moments of the Co clusters do not change when H2 is adsorbed in molecular form, but the magnetic moments decrease by two Bohr magnetons upon dissociative adsorption of the molecule. Adsorption and dissociation of H2 on Co6 and Co13 exhibit similar features, although the adsorption energies on Co13 are stronger. Saturation of Co6 with hydrogen has been also investigated. Co6 can adsorb up to four H2 molecules in the dissociated form. Additional hydrogen is adsorbed in molecular form leading to a saturated cluster with sixteen hydrogen molecules, four dissociated and twelve molecular. This limit corresponds to a content of 8.4 wt% of hydrogen in the Co cluster, which is promising for the purpose of hydrogen storage.2019-09-092019-09-09Ministerio de Economía, Industria y Competitividad (Project MAT2014-54378-R)Junta de Castilla y León (programa de apoyo a proyectos de investigación - Ref.VA021G18)Royal Society of Chemistry2018info:eu-repo/semantics/articleapplication/pdfhttps://doi.org/10.1039/C8CP03048Khttp://uvadoc.uva.es/handle/10324/32641reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolidinstname:Universidad de ValladolidIngléshttps://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp03048k#!divAbstractinfo:eu-repo/semantics/openAccessoai:uvadoc.uva.es:10324/326412026-06-13T12:44:47Z
dc.title.none.fl_str_mv Theoretical study of the adsorption of hydrogen on cobalt clusters
title Theoretical study of the adsorption of hydrogen on cobalt clusters
spellingShingle Theoretical study of the adsorption of hydrogen on cobalt clusters
García Díez, Kevin
Absorción de hidrógeno
Adsorption of hydrogen
title_short Theoretical study of the adsorption of hydrogen on cobalt clusters
title_full Theoretical study of the adsorption of hydrogen on cobalt clusters
title_fullStr Theoretical study of the adsorption of hydrogen on cobalt clusters
title_full_unstemmed Theoretical study of the adsorption of hydrogen on cobalt clusters
title_sort Theoretical study of the adsorption of hydrogen on cobalt clusters
dc.creator.none.fl_str_mv García Díez, Kevin
Fernández Fernández, Julio
Alonso Martín, Julio Alfonso
López Santodomingo, María José
author García Díez, Kevin
author_facet García Díez, Kevin
Fernández Fernández, Julio
Alonso Martín, Julio Alfonso
López Santodomingo, María José
author_role author
author2 Fernández Fernández, Julio
Alonso Martín, Julio Alfonso
López Santodomingo, María José
author2_role author
author
author
dc.subject.none.fl_str_mv Absorción de hidrógeno
Adsorption of hydrogen
topic Absorción de hidrógeno
Adsorption of hydrogen
description Producción Científica
publishDate 2018
dc.date.none.fl_str_mv 2018
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://doi.org/10.1039/C8CP03048K
http://uvadoc.uva.es/handle/10324/32641
url https://doi.org/10.1039/C8CP03048K
http://uvadoc.uva.es/handle/10324/32641
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp03048k#!divAbstract
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolid
instname:Universidad de Valladolid
instname_str Universidad de Valladolid
reponame_str UVaDOC. Repositorio Documental de la Universidad de Valladolid
collection UVaDOC. Repositorio Documental de la Universidad de Valladolid
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,30478

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