dc.creator | Rodriguez, José A. | es |
dc.creator | Rodríguez Remesal, Elena | es |
dc.creator | Ramírez, Pedro J. | es |
dc.creator | Orozco, Ivan | es |
dc.creator | Liu, Zongyuan | es |
dc.creator | Graciani Alonso, Jesús | es |
dc.creator | Senanayake, Sanjaya D. | es |
dc.creator | Fernández Sanz, Javier | es |
dc.date.accessioned | 2022-05-31T16:24:03Z | |
dc.date.available | 2022-05-31T16:24:03Z | |
dc.date.issued | 2019 | |
dc.identifier.citation | Rodriguez, J.A., Rodríguez Remesal, E., Ramírez, P.J., Orozco, I., Liu, Z., Graciani Alonso, J.,...,Fernández Sanz, J. (2019). Water-Gas Shift Reaction on K/Cu(111) and Cu/K/TiO2(110) Surfaces: Alkali Promotion of Water Dissociation and Production of H2. ACS Catalysis, 9 (12), 10751-10760. | |
dc.identifier.issn | 2155-5435 | es |
dc.identifier.uri | https://hdl.handle.net/11441/133900 | |
dc.description.abstract | The addition of potassium atoms to Cu(111) and Cu/TiO2(110) surfaces substantially enhances the rate for water dissociation and the production of hydrogen through the water-gas shift reaction (WGS, CO + H2O → H2 + CO2). In the range of temperatures investigated, 550-625 K, Cu/K/TiO2(110) exhibits a WGS activity substantially higher than those of K/Cu(111), Cu(111), and Cu/ZnO(0001̄) systems used to model an industrial Cu/ZnO catalyst. The apparent activation energy for the WGS drops from 18 Kcal/mol on Cu(111) to 12 Kcal/mol on K/Cu(111) and 6 Kcal/mol on Cu/K/TiO2(110). The results of density functional calculations show that K adatoms favor the thermochemistry for water dissociation on Cu(111) and Cu/TiO2(110) with the cleavage of an O-H bond occurring at room temperature. Furthermore, at the Cu/K/TiO2 interface, there is a synergy, and this system has a unique ability to dissociate the water molecule and catalyze hydrogen production through the WGS process. Therefore, when optimizing a regular catalyst, it is essential to consider mainly the effects of an alkali promoter on the metal-oxide interface. | es |
dc.description.sponsorship | US Department of Energy DE-SC0012704 | es |
dc.description.sponsorship | Ministerio de Economía y Competitividad CTQ2015-64669-P | es |
dc.format | application/pdf | es |
dc.format.extent | 36 p. | es |
dc.language.iso | eng | es |
dc.publisher | American Chemical Society | es |
dc.relation.ispartof | ACS Catalysis, 9 (12), 10751-10760. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.subject | Alkali promoters | es |
dc.subject | Cu(111) | es |
dc.subject | Cu/K/TiO2(110) | es |
dc.subject | Water dissociation | es |
dc.subject | Water-gas shift reaction | es |
dc.title | Water-Gas Shift Reaction on K/Cu(111) and Cu/K/TiO2(110) Surfaces: Alkali Promotion of Water Dissociation and Production of H2 | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/submittedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.projectID | DE-SC0012704 | es |
dc.relation.projectID | CTQ2015-64669-P | es |
dc.relation.publisherversion | https://doi.org/10.1021/acscatal.9b03922 | es |
dc.identifier.doi | 10.1021/acscatal.9b03922 | es |
dc.journaltitle | ACS Catalysis | es |
dc.publication.volumen | 9 | es |
dc.publication.issue | 12 | es |
dc.publication.initialPage | 10751 | es |
dc.publication.endPage | 10760 | es |
dc.contributor.funder | Department of Energy. United States | es |
dc.contributor.funder | Ministerio de Economía y Competitividad (MINECO). España | es |