Modelling of adsorption and intercalation of hydrogen on/into tungsten disulphide multilayers and multiwall nanotubes

Producción Científica

Detalles Bibliográficos
Autores: Martínez, Jose Luís, Laikhtman, Alex, Moon, Hoi Ri, Zak, Alla, Alonso Martín, Julio Alfonso
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:10324/32451
Acceso en línea:https://doi.org/10.1039/C8CP01437J
http://uvadoc.uva.es/handle/10324/32451
Access Level:acceso abierto
Palabra clave:Hidrógeno
Hydrogen
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spelling Modelling of adsorption and intercalation of hydrogen on/into tungsten disulphide multilayers and multiwall nanotubesMartínez, Jose LuísLaikhtman, AlexMoon, Hoi RiZak, AllaAlonso Martín, Julio AlfonsoHidrógenoHydrogenProducción CientíficaUnderstanding the interaction of hydrogen with layered materials is crucial in the fields of sensors, catalysis, fuel cells and hydrogen storage, among others. Density functional theory, improved by the introduction of van der Waals dispersion forces, provides an efficient and practical workbench to investigate the interaction of molecular and atomic hydrogen with WS2 multilayers and nanotubes. We find that H2 physisorbs on the surface of those materials on top of W atoms, while atomic H chemisorbs on top of S atoms. In the case of nanotubes, the chemisorption strength is sensitive to the nanotube diameter. Diffusion of H2 on the surface of WS2 encounters quite small activation barriers whose magnitude helps to explain previous and new experimental results for the observed dependence of the hydrogen concentration with temperature. Intercalation of H2 between adjacent planar WS2 layers reveals an endothermic character. Intercalating H atoms is energetically favorable, but the intercalation energy does not compensate for the cost of dissociating the molecules. When H2 molecules are intercalated between the walls of a double wall nanotube, the rigid confinement induces the dissociation of the confined molecules. A remarkable result is that the presence of a full H2 monolayer adsorbed on top of the first WS2 layer of a WS2 multilayer system strongly facilitates the intercalation of H2 between WS2 layers underneath. This opens up an additional gate to intercalation processes.Ministerio de Economía, Industria y Competitividad (Project MAT2017-85089-C2-1-R and MAT2014-54378-R)ERC-Synergy Program (Grant No. ERC-2013-SYG-610256 NANOCOSMOS)European COST action MP1302 ‘‘Nanospectroscopy’’Royal Society of Chemistry2018info:eu-repo/semantics/articleapplication/pdfhttps://doi.org/10.1039/C8CP01437Jhttp://uvadoc.uva.es/handle/10324/32451reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolidinstname:Universidad de ValladolidIngléshttps://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp01437jinfo:eu-repo/grantAgreement/EC/H2020/696656info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/4.0/oai:uvadoc.uva.es:10324/324512026-06-13T12:44:47Z
dc.title.none.fl_str_mv Modelling of adsorption and intercalation of hydrogen on/into tungsten disulphide multilayers and multiwall nanotubes
title Modelling of adsorption and intercalation of hydrogen on/into tungsten disulphide multilayers and multiwall nanotubes
spellingShingle Modelling of adsorption and intercalation of hydrogen on/into tungsten disulphide multilayers and multiwall nanotubes
Martínez, Jose Luís
Hidrógeno
Hydrogen
title_short Modelling of adsorption and intercalation of hydrogen on/into tungsten disulphide multilayers and multiwall nanotubes
title_full Modelling of adsorption and intercalation of hydrogen on/into tungsten disulphide multilayers and multiwall nanotubes
title_fullStr Modelling of adsorption and intercalation of hydrogen on/into tungsten disulphide multilayers and multiwall nanotubes
title_full_unstemmed Modelling of adsorption and intercalation of hydrogen on/into tungsten disulphide multilayers and multiwall nanotubes
title_sort Modelling of adsorption and intercalation of hydrogen on/into tungsten disulphide multilayers and multiwall nanotubes
dc.creator.none.fl_str_mv Martínez, Jose Luís
Laikhtman, Alex
Moon, Hoi Ri
Zak, Alla
Alonso Martín, Julio Alfonso
author Martínez, Jose Luís
author_facet Martínez, Jose Luís
Laikhtman, Alex
Moon, Hoi Ri
Zak, Alla
Alonso Martín, Julio Alfonso
author_role author
author2 Laikhtman, Alex
Moon, Hoi Ri
Zak, Alla
Alonso Martín, Julio Alfonso
author2_role author
author
author
author
dc.subject.none.fl_str_mv Hidrógeno
Hydrogen
topic Hidrógeno
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/C8CP01437J
http://uvadoc.uva.es/handle/10324/32451
url https://doi.org/10.1039/C8CP01437J
http://uvadoc.uva.es/handle/10324/32451
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp01437j
info:eu-repo/grantAgreement/EC/H2020/696656
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/4.0/
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 15.300724

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