Author, as appears in the article.: Petrus, Enric; Segado, Mireia; Bo, Carles;
Department: Química Física i Inorgànica
URV's Author/s: Bo Jané, Carles
Keywords: Polyoxometalate Performance Molybdate(vi) Mass-spectrometry Graph Electrospray Different ionic media Constants Condensation Acid
Abstract: 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.
Thematic Areas: Química Materiais Interdisciplinar General chemistry Farmacia Ciências biológicas iii Ciências biológicas i Chemistry, multidisciplinary Chemistry (miscellaneous) Chemistry (all) Astronomia / física
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 20416520
Author's mail: carles.bo@urv.cat
Author identifier: 0000-0001-9581-2922
Record's date: 2023-02-19
Papper version: info:eu-repo/semantics/publishedVersion
Link to the original source: https://pubs.rsc.org/en/content/articlelanding/2020/sc/d0sc03530k#!divAbstract
Papper original source: Chemical Science. 11 (32): 8448-8456
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
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Article's DOI: 10.1039/d0sc03530k
Entity: Universitat Rovira i Virgili
Journal publication year: 2020
Publication Type: Journal Publications
Repositori URV