Autor según el artículo: Petrus, Enric; Segado, Mireia; Bo, Carles;

Departamento: Química Física i Inorgànica

Autor/es de la URV: Bo Jané, Carles

Palabras clave: Polyoxometalate Performance Molybdate(vi) Mass-spectrometry Graph Electrospray Different ionic media Constants Condensation Acid

Resumen: The self-assembly mechanisms of polyoxometalates (POMs) are still a matter of discussion owing to the difficult task of identifying all the chemical species and reactions involved. We present a new computational methodology that identifies the reaction mechanism for the formation of metal-oxide clusters and provides a speciation model from first-principles and in an automated manner. As a first example, we apply our method to the formation of octamolybdate. In our model, we include variables such as pH, temperature and ionic force because they have a determining effect on driving the reaction to a specific product. Making use of graphs, we set up and solved 2.8 x 10(5)multi-species chemical equilibrium (MSCE) non-linear equations and found which set of reactions fitted best with the experimental data available. The agreement between computed and experimental speciation diagrams is excellent. Furthermore, we discovered a strong linear dependence between DFT and empirical formation constants, which opens the door for a systematic rescaling.

Áreas temáticas: Química Materiais Interdisciplinar General chemistry Farmacia Ciências biológicas iii Ciências biológicas i Chemistry, multidisciplinary Chemistry (miscellaneous) Chemistry (all) Astronomia / física

Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/

ISSN: 20416520

Direcció de correo del autor: carles.bo@urv.cat

Identificador del autor: 0000-0001-9581-2922

Fecha de alta del registro: 2023-02-19

Versión del articulo depositado: info:eu-repo/semantics/publishedVersion

Enlace a la fuente original: https://pubs.rsc.org/en/content/articlelanding/2020/sc/d0sc03530k#!divAbstract

URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/

Referencia al articulo segun fuente origial: Chemical Science. 11 (32): 8448-8456

Referencia de l'ítem segons les normes APA: Petrus, Enric; Segado, Mireia; Bo, Carles; (2020). Nucleation mechanisms and speciation of metal oxide clusters. Chemical Science, 11(32), 8448-8456. DOI: 10.1039/d0sc03530k

DOI del artículo: 10.1039/d0sc03530k

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 2020

Tipo de publicación: Journal Publications