Articles producció científicaQuímica Física i Inorgànica

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

  • Identification data

    Identifier:  PC:3140
    Handle: https://hdl.handle.net/20.500.11797/PC3140
    Authors:  Poblet, J. M.; Jimenez-Lozano, P.; Solé-Daura, A.; Wipff, G.; Chaumont, A.; Carbó, J.
    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.

  • Others:

    Link to the original source: https://pubs.acs.org/doi/10.1021/acs.inorgchem.7b00096
    Article's DOI: 10.1021/acs.inorgchem.7b00096
    Funding program: plan; Grupos Consolidados; 2014SGR199, plan; Excelencia; CTQ2014-52774-P
    Journal publication year: 2017
    Entity: Universitat Rovira i Virgili
    Paper version: info:eu-repo/semantics/acceptedVersion
    Record's date: 2018-03-05
    First page: 4148
    URV's Author/s: POBLET RIUS, JOSEP MARIA; Jimenez-Lozano, P. ; Solé-Daura, A. ; Wipff, G. ; Chaumont, A. ; CARBÓ MARTIN, JORGE JUAN
    Department: Química Física i Inorgànica
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Publication Type: Article
    Last page: 4156
    ISSN: 0020-1669
    Author, as appears in the article.: Poblet, J. M. ; Jimenez-Lozano, P. ; Solé-Daura, A. ; Wipff, G. ; Chaumont, A. ; Carbó, J.
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Journal volume: 56
    Research group: Química Quàntica
    Thematic Areas: Chemistry