dc.contributor.author | Madrigal Carrillo, Karina G. | |
dc.contributor.author | Rodríguez, Juan I. | |
dc.contributor.author | Hernández Pichardo, Martha L. | |
dc.contributor.author | Jiménez Izal, Elisa | |
dc.date.accessioned | 2022-11-23T17:18:50Z | |
dc.date.available | 2022-11-23T17:18:50Z | |
dc.date.issued | 2022-10 | |
dc.identifier.citation | Applied Surface Science 599 : (2022) // Article ID 154052 | es_ES |
dc.identifier.issn | 0169-4332 | |
dc.identifier.issn | 1873-5584 | |
dc.identifier.uri | http://hdl.handle.net/10810/58514 | |
dc.description.abstract | Periodic DFT calculations are performed to unravel the effect of the incorporation of Fe and Mn into the tung-stated zirconia catalyst, (WO3)x/ZrO2 (x = 1,3), in their electronic, geometric, and catalytic properties. Our results suggest that both Mn and Fe have a proclivity to occupy the same positions and thus both metals will compete for the same adsorption sites. The addition of Fe or Mn slightly destabilizes the WO3 monomer while stabilizes the (WO3)3 trimer. Hence, medium size clusters, which are the most catalytically active species, will be more sinter resistant in the presence of the promoters, leading to catalysts with longer lifetimes. The computed deprotonation energies evidence that the overall Bronstead acidity is increased upon the addition of the dopant atoms. It is proposed that the metals lead to a reduction of WZ and induce a local spin density imbalance.The function as redox initiators of these metals is confirmed. | es_ES |
dc.description.sponsorship | This work is supported by grant PID2020-114754GA-I00 funded by MCIN/ AEI/10.13039/501100011033 and funding provided by Gobierno Vasco-Eusko Jaurlaritza (IT1254-19). We also thank DIPC and SGI-IZO-SGIker (UPV/EHU) for the generous allocation of computa-tional resources. The authors thankfully acknowledge also the computer resources at MareNostrum and the technical support provided by Bar-celona Supercomputing Center (QHS-2021-3-0004). The authors acknowledge the Instituto Politecnico Nacional for the financial support received through project SIP-20221590. J.I.R. thanks SIP-IPN for financial support (projects SIP20210100 and SIP20221613). K.G.M.C. thanks CONACYT-Mexico for the doctorate fellowship (CVU: 745592). | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | Elsevier | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICINN/PID2020-114754GA-I00 | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ | * |
dc.subject | DFT | es_ES |
dc.subject | tungstated zirconia | es_ES |
dc.subject | catalysis | es_ES |
dc.subject | alkane isomerization | es_ES |
dc.subject | WOx clusters | es_ES |
dc.subject | deprotonation | es_ES |
dc.title | Unraveling the effects of Fe and Mn promoters on the tungstated zirconia catalyst: A DFT study | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | © 2022 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-
nc-nd/4.0/ | es_ES |
dc.rights.holder | Atribución-NoComercial-SinDerivadas 3.0 España | * |
dc.relation.publisherversion | https://www.sciencedirect.com/science/article/pii/S0169433222015902?via%3Dihub | es_ES |
dc.identifier.doi | 10.1016/j.apsusc.2022.154052 | |
dc.departamentoes | Polímeros y Materiales Avanzados: Física, Química y Tecnología | es_ES |
dc.departamentoeu | Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia | es_ES |