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

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