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    Por favor, use este identificador para citar o enlazar este ítem:http://uvadoc.uva.es/handle/10324/32451

    Título
    Modelling of adsorption and intercalation of hydrogen on/into tungsten disulphide multilayers and multiwall nanotubes
    Autor
    Martínez, Jose Luís
    Laikhtman, Alex
    Moon, Hoi Ri
    Zak, Alla
    Alonso Martín, Julio AlfonsoAutoridad UVA Orcid
    Año del Documento
    2018
    Editorial
    Royal Society of Chemistry
    Descripción
    Producción Científica
    Documento Fuente
    Physical Chemistry Chemical Physics, 2018, 20, p. 12061-12074
    Resumo
    Understanding 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.
    Palabras Clave
    Hidrógeno
    Hydrogen
    ISSN
    1463-9076
    Revisión por pares
    SI
    DOI
    10.1039/C8CP01437J
    Patrocinador
    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’’
    Patrocinador
    info:eu-repo/grantAgreement/EC/H2020/696656
    Version del Editor
    https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp01437j
    Idioma
    eng
    URI
    http://uvadoc.uva.es/handle/10324/32451
    Derechos
    openAccess
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    Universidad de Valladolid

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