Articles producció científica> Química Física i Inorgànica

Counterintuitive Adsorption of [PW11O39]7-on Au(100)

  • Datos identificativos

    Identificador: PC:3141
    Autores:
    Poblet, J. M:Lang, Z.Aparicio-Anglès, X. Weinstock, I. Clotet, A.
    Resumen:
    Filiació URV: SI
  • Otros:

    Autor según el artículo: Poblet, J. M: ; Lang, Z. ; Aparicio-Anglès, X.;  Weinstock, I.;  Clotet, A.
    Departamento: Química Física i Inorgànica
    Autor/es de la URV: POBLET RIUS, JOSEP MARIA; Lang, Z. ; Aparicio-Anglès, X.;  Weinstock, I.;  Clotet, A.
    Palabras clave: polyoxometalates DFT
    Resumen: Understanding the interaction between charged species and surfaces is one of the most challenging topics in chemistry, given its wide involvement in several fields such as electrocatalysis, stabilization of metal nanoparticles, preparation of devices, etc. In general, these systems are particularly complex to model because of the elevated number of factors that must be taken into account. Here, we report a robust strategy based on density functional theory for studying these interactions, which has been applied to the highly charged lacunary [PW11O39]7– (PW11) adsorbed on gold and silver surfaces. In this context, we find that, unlike the modeling of polyoxoanions in solution, the incorporation of counterions in the computational models is crucial for accurately reproducing the properties of the system, even if an implicit solvent is used. Most interestingly, we find that the PW11 cluster does not preferentially adsorb to the gold surface via its more nucleophilic monodefect face but, rather, through less negatively charged terminal oxygen ligands, with an orientation similar to that found for the nondefective Keggin anion [SiW12O40]4–, induced by the strong anion–cation interactions from the same and neighboring units. This counterintuitive result is important for ongoing efforts to understand and utilize the properties of polyoxometalate monolayers on gold and other reactive metal surfaces.
    Grupo de investigación: Química Quàntica
    Áreas temáticas: Química Química Chemistry
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 0020-1669
    Identificador del autor: 0000-0002-4533-0623; ; ; ;
    Fecha de alta del registro: 2018-03-05
    Página final: 3969
    Volumen de revista: 56
    Versión del articulo depositado: info:eu-repo/semantics/submittedVersion
    Programa de financiación: plan; Excelencia; CTQ2014-52774-P altres; Grupos Consolidados; 2014SGR199 altres; ICREA Academia
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2017
    Página inicial: 3961
    Tipo de publicación: Article Artículo Article
  • Palabras clave:

    Funcional de densitat, Teoria del
    Or--Superfícies
    polyoxometalates
    DFT
    Química
    Química
    Chemistry
    0020-1669
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