Autor segons l'article: Stoian D; Sugiyama T; Bansode A; Medina F; van Beek W; Hasegawa JY; Nakayama A; Urakawa A
Departament: Enginyeria Química
Autor/s de la URV: Medina Cabello, Francisco / STOIAN, DRAGOS CONSTANTIN
Resum: Surface intermediate species and oxygen vacancy-assisted mechanism over CeO2 catalyst in the direct dimethyl carbonate (DMC) synthesis from carbon dioxide and methanol are suggested by means of transient spectroscopic methodologies in conjunction with multivariate spectral analysis. How the two reactants, i.e. CO2 and methanol, interact with the CeO2 surface and how they form decisive surface intermediates leading to DMC are unraveled by DFT-based molecular dynamics simulation by precise statistical sampling of various configurations of surface states and intermediates. The atomistic simulations and uncovered stability of different intermediate states perfectly explain the unique DMC formation profile experimentally observed upon transient operations, strongly supporting the proposed oxygen vacancy-assisted reaction mechanism.
Àrees temàtiques: Astronomia / física Chemistry (all) Chemistry (miscellaneous) Chemistry, multidisciplinary Ciências biológicas i Ciências biológicas iii Farmacia General chemistry Interdisciplinar Materiais Química
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
Adreça de correu electrònic de l'autor: francesc.medina@urv.cat
Identificador de l'autor: 0000-0002-3111-1542
Data d'alta del registre: 2024-10-12
Versió de l'article dipositat: info:eu-repo/semantics/publishedVersion
Enllaç font original: https://pubs.rsc.org/en/content/articlelanding/2023/sc/d3sc04466a
Referència a l'article segons font original: Chemical Science. 14 (47): 13908-13914
Referència de l'ítem segons les normes APA: Stoian D; Sugiyama T; Bansode A; Medina F; van Beek W; Hasegawa JY; Nakayama A; Urakawa A (2023). Dimethyl carbonate synthesis from CO2 and methanol over CeO2: elucidating the surface intermediates and oxygen vacancy-assisted reaction mechanism. Chemical Science, 14(47), 13908-13914. DOI: 10.1039/d3sc04466a
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
DOI de l'article: 10.1039/d3sc04466a
Entitat: Universitat Rovira i Virgili
Any de publicació de la revista: 2023
Tipus de publicació: Journal Publications