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    Por favor, use este identificador para citar o enlazar este ítem:http://uvadoc.uva.es/handle/10324/42627

    Título
    Borophene vs. graphene interfaces: Tuning the electric double layer in ionic liquids
    Autor
    Gómez González, Víctor
    Otero Mato, J. Manuel
    Montes Campos, Hadrián
    García Andrade, Xabier
    García Fuente, Amador
    Vega Hierro, AndrésAutoridad UVA Orcid
    Carrete, Jesús
    Cabeza, Oscar
    Gallego, Luis J.
    Varela, Luis M.
    Año del Documento
    2020
    Editorial
    Elsevier
    Descripción
    Producción Científica
    Documento Fuente
    Journal of Molecular Liquids Volume 303, 2020, 112647
    Resumen
    In this work we perform molecular dynamics simulations of mixtures of a prototypical protic ionic liquid, 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4]), with lithium tetrafluoroborate (LiBF4), confined between two borophene walls of three different surface charges, −1, 0 and +1 e/nm2, where e is the elementary charge. The properties of the system are analyzed by means of ionic density profiles, angular orientations of [BMIM]+ cations close to the wall and vibrational densities of states for the salt cations close to the walls. The lateral structure of the first layer close to the surface is also studied on one hand, calculating Minkowski parameters and the Shannon entropy of the patterns of the 2D density maps of the anions placed there and, on the other hand, computing the 2D-Fourier transform of the positions of these anions. Our results are compared with those obtained previously for the same mixtures confined between two graphene walls. Although similarities exist between both cases, interesting differences are observed in the lateral structure that the ionic liquid adopts near borophene interfaces due to their strong anisotropy. In particular, we have observed that borophene induces more markedly ordered 2D patterns in the innermost layer of the ionic liquid electric double layer, specially when they are charged. It is this feature that makes borophene a potential candidate for battery electrode applications with possibilities beyond those of graphene.
    Materias Unesco
    22 Física
    Palabras Clave
    Molecular structure
    ISSN
    0167-7322
    Revisión por pares
    SI
    DOI
    10.1016/j.molliq.2020.112647
    Patrocinador
    Ministerio de Economía, Industria y Competitividad ((Projects MAT2017-89239-C2-1-P, MAT2017-89239-C2-2-P, CTQ2015-65816-R and PGC2018-093745-B-I00)
    Xunta de Galicia (ED431D 2017/06, ED431E 2018/08 and GRC ED431C 2016/001)
    Junta de Castilla y León (Ref. project VA124G18)
    Version del Editor
    https://www.sciencedirect.com/science/article/pii/S0167732219363640
    Propietario de los Derechos
    © 2020 Elsevier
    Idioma
    eng
    URI
    http://uvadoc.uva.es/handle/10324/42627
    Tipo de versión
    info:eu-repo/semantics/draft
    Derechos
    openAccess
    Aparece en las colecciones
    • PNM - Artículos de revistas [30]
    • DEP33 - Artículos de revista [197]
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    liquid_borophene_Vega.pdf
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    Attribution-NonCommercial-NoDerivatives 4.0 InternacionalLa licencia del ítem se describe como Attribution-NonCommercial-NoDerivatives 4.0 Internacional

    Universidad de Valladolid

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