dc.creator | Plata Ramos, José Javier | es |
dc.creator | Graciani Alonso, Jesús | es |
dc.creator | Evans, Jaime | es |
dc.creator | Rodriguez, José A. | es |
dc.creator | Fernández Sanz, Javier | es |
dc.date.accessioned | 2022-06-03T16:51:49Z | |
dc.date.available | 2022-06-03T16:51:49Z | |
dc.date.issued | 2016 | |
dc.identifier.citation | Plata Ramos, J.J., Graciani Alonso, J., Evans, J., Rodriguez, J.A. y Fernández Sanz, J. (2016). Cu Deposited on CeOx-Modified TiO2(110): Synergistic Effects at the Metal-Oxide Interface and the Mechanism of the WGS Reaction. ACS Catalysis, 6 (7), 4608-4615. | |
dc.identifier.issn | 2155-5435 | es |
dc.identifier.uri | https://hdl.handle.net/11441/134041 | |
dc.description.abstract | Experimental techniques and DFT calculations have been combined to study and compare the effect of the metal-substrate interaction in Cu/TiO2(110) and Cu/CeOx/TiO2(110) catalysts for the water-gas shift (WGS) reaction. Experiments and theory show that CeOx nanoparticles affect the dispersion of copper on titania, and on the formed copper-ceria interface, there are synergistic effects which favor water dissociation and the WGS reaction. The minimum energy path for the WGS reaction on the new highly active catalytic system Cu/CeOx/TiO2(110) has been predicted by theoretical calculations. Main steps such as adsorption-dissociation of water and∗OCOH carboxyl intermediate formation-deprotonation have been characterized. In this very particular system, water splitting is no longer the rate-limiting step because it can dissociate overcoming an energy barrier of only 0.92 kcal/mol. One important insight of the present work is to show that easy full hydration of the ceria particles strongly lowers the reaction barrier for the deprotonation of the∗OCOH intermediate and facilitates the evolution of the WGS reaction. For the first time, a system has been found on which the WGS reaction is able to work with all the involved energy barriers below 12 kcal/mol. This remarkable behavior makes the metal/CeOx/TiO2 family a potential candidate for industrial application as catalysts in the WGS reaction. The change in the metal-support interactions when going from Cu/TiO2 to Cu/CeOx/TiO2 illustrates the importance of optimizing the oxide phase when improving the performance of metal/oxide catalysts for the WGS. | es |
dc.description.sponsorship | Ministerio de Economía y Competitividad MAT2012-31526, CSD2008-0023 | es |
dc.description.sponsorship | U.S. Department of Energy DE-SC0012704 | es |
dc.format | application/pdf | es |
dc.format.extent | 16 p. | es |
dc.language.iso | eng | es |
dc.publisher | American Chemical Society | es |
dc.relation.ispartof | ACS Catalysis, 6 (7), 4608-4615. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.subject | Carboxyl | es |
dc.subject | Ceria | es |
dc.subject | Copper | es |
dc.subject | DFT | es |
dc.subject | Metallic clusters | es |
dc.subject | Titania | es |
dc.subject | Water gas shift reaction | es |
dc.title | Cu Deposited on CeOx-Modified TiO2(110): Synergistic Effects at the Metal-Oxide Interface and the Mechanism of the WGS Reaction | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/acceptedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.projectID | MAT2012-31526 | es |
dc.relation.projectID | CSD2008-0023 | es |
dc.relation.projectID | DE-SC0012704 | es |
dc.relation.publisherversion | https://doi.org/10.1021/acscatal.6b00948 | es |
dc.identifier.doi | 10.1021/acscatal.6b00948 | es |
dc.journaltitle | ACS Catalysis | es |
dc.publication.volumen | 6 | es |
dc.publication.issue | 7 | es |
dc.publication.initialPage | 4608 | es |
dc.publication.endPage | 4615 | es |
dc.contributor.funder | Ministerio de Economía y Competitividad (MINECO). España | es |
dc.contributor.funder | Department of Energy. United States | es |