Articles producció científica> Química Física i Inorgànica

Assembly Mechanism of Zr-Containing and Other TM-Containing Polyoxometalates

  • Identification data

    Identifier: PC:3140
    Authors:
    Poblet, J. M.Jimenez-Lozano, P.Solé-Daura, A.Wipff, G.Chaumont, A.Carbó, J.
    Abstract:
    Filiació URV: SI
  • Others:

    Author, as appears in the article.: Poblet, J. M. ; Jimenez-Lozano, P. ; Solé-Daura, A. ; Wipff, G. ; Chaumont, A. ; Carbó, J.
    Department: Química Física i Inorgànica
    URV's Author/s: POBLET RIUS, JOSEP MARIA; Jimenez-Lozano, P. ; Solé-Daura, A. ; Wipff, G. ; Chaumont, A. ; CARBÓ MARTIN, JORGE JUAN
    Keywords: DFT polyoxometalates
    Abstract: The mechanism by which Zr-substituted and other transition metal-substituted polyoxometalates form covalently linked dimers has been analyzed by means of static density functional theory and Car¿Parrinello molecular dynamics simulations. The study identifies the Zr-aqua-hydro anion, [W5O18Zr(OH)(H2O)]3¿, as the active species under basic conditions. For [W5O18TM(H2O)m(OH)]n¿ anions, the energy barrier is low for ZrIV as a consequence of the flexible coordination environment, moderate for TiIV, and high for WVI.
    Research group: Química Quàntica
    Thematic Areas: Chemistry Química Química
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 0020-1669
    Author identifier: 0000-0002-4533-0623; ; ; ; ; 0000-0002-3945-6721
    Record's date: 2018-03-05
    Last page: 4156
    Journal volume: 56
    Papper version: info:eu-repo/semantics/acceptedVersion
    Link to the original source: https://pubs.acs.org/doi/10.1021/acs.inorgchem.7b00096
    Funding program: plan; Grupos Consolidados; 2014SGR199 plan; Excelencia; CTQ2014-52774-P
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Article's DOI: 10.1021/acs.inorgchem.7b00096
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2017
    First page: 4148
    Publication Type: Article Artículo Article
  • Keywords:

    Funcional de densitat, Teoria del
    DFT
    polyoxometalates
    Chemistry
    Química
    Química
    0020-1669
  • Documents:

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