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    Por favor, use este identificador para citar o enlazar este ítem:https://uvadoc.uva.es/handle/10324/58689

    Título
    Supported metal nanohydrides for hydrogen storage
    Autor
    Germán, EstefaníaAutoridad UVA
    Sandoval, Johanna
    Recio Alonso, Adrián
    Seif, Abdolvahab
    Alonso Martín, Julio AlfonsoAutoridad UVA Orcid
    López Santodomingo, María JoséAutoridad UVA Orcid
    Año del Documento
    2023
    Editorial
    American Chemical Society
    Descripción
    Producción Científica
    Documento Fuente
    Chemistry of Materials, 2023, vol. 35, n. 3, pp.1134–1147
    Abstract
    Adsorption of hydrogen on graphdiyne (GDY) and boron-graphdiyne (BGDY) doped with palladium clusters has been investigated by performing density functional calculations. Pd6 fits well on the large holes of those porous layers, preserving its octahedral structure in GDY and changing it to a capped trigonal bipyramid structure in BGDY. Pd6GDY adsorbs up to five H2 molecules with sizable adsorption energies, two dissociated and three nondissociated. The dissociation barrier of H2 on the Pd6GDY cluster is 0.58 eV. Pd6BGDY can adsorb up to six molecules, three dissociated and three nondissociated, and the dissociation barrier of H2 on Pd6BGDY is 0.23 eV. In both cases, the dissociation barriers are substantially smaller than the corresponding dissociation barriers on undoped GDY and BGDY. The Pd clusters saturated with hydrogen can be viewed as nanohydrides. Spilling of the adsorbed hydrogen atoms toward the GDY and BGDY substrates is hindered by large activation barriers. We then propose using BGDY and GDY layers as support platforms for metal nanohydrides. The amount of stored hydrogen using Pd as the dopant is below the target of 6% of hydrogen in weight, but replacing Pd by a lighter metal with similar or higher affinity for hydrogen would substantially enhance the storage.
    Materias (normalizadas)
    Física
    Materias Unesco
    22 Física
    Palabras Clave
    Adsorption
    Energy
    Hydrogen
    Molecules
    Adsorción
    Energía
    Hidrógeno
    Moléculas
    ISSN
    0897-4756
    Revisión por pares
    SI
    DOI
    10.1021/acs.chemmater.2c03106
    Patrocinador
    Ministerio de Ciencia e Innovación (MCIN/AEI/ 10.13039/501100011033)(Grant PID2019-104924RB-I00)
    Version del Editor
    https://pubs.acs.org/doi/full/10.1021/acs.chemmater.2c03106
    Propietario de los Derechos
    © 2023 The Authors
    Idioma
    eng
    URI
    https://uvadoc.uva.es/handle/10324/58689
    Tipo de versión
    info:eu-repo/semantics/publishedVersion
    Derechos
    openAccess
    Aparece en las colecciones
    • DEP33 - Artículos de revista [199]
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