Application of dual descriptor to understand the activity of Cu/ZrO2 catalysts in the water gas shift reaction

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dc.contributor.authorCerón, María Luisa
dc.contributor.authorCalatayud, Mónica
dc.date.accessioned2021-12-21T14:37:58Z
dc.date.available2021-12-21T14:37:58Z
dc.date.issued2017
dc.description.abstractA comparative theoretical study applying Dual Descriptor has been performed using Water Gas Shift reaction, catalyzed by copper supported on monoclinic and tetragonal zirconia. The Dual Descriptor and thermodynamic considerations were used to understand the structural effects that occur in the reaction when it is catalyzed by Cuon both zirconia phases. It was found that the formation of carbonates in the Cu supported on tetragonal zirconia dehydrogenates consistently with experimental results.es
dc.description.sponsorshipThis work was performed using HPC resources from GENCI-CINES/IDRIS (Grants 2015- x2015082131, 2016x2016082131), ICM, the CCRE-DSI of Universit´e P. M. Curie, Millennium Nucleus Chemical Processes and Catalysis (CPC) grant No 20082 and Internal Research project of Universidad Finis Terrae.es
dc.identifier.citationCerón, M.L., Calatayud, M. Application of dual descriptor to understand the activity of C u/Z r O 2 catalysts in the water gas shift reaction. J Mol Model 23, 34 (2017). https://doi.org/10.1007/s00894-016-3183-xes
dc.identifier.issn1610-2940
dc.identifier.orcidhttps://orcid.org/0000-0001-8662-8189es
dc.identifier.orcidhttps://doi.org/10.1007/s00894-016-3183-x
dc.identifier.urihttp://hdl.handle.net/20.500.12254/2174
dc.language.isoenes
dc.publisherSpringeres
dc.relation.ispartofseriesJournal of Molecular Modeling; 23:2
dc.rightsAtribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/cl/
dc.subject.otherDual descriptores
dc.subject.otherZrO2es
dc.subject.otherHeterogenous catalysises
dc.subject.otherWGSes
dc.subject.otherHydrogen productiones
dc.titleApplication of dual descriptor to understand the activity of Cu/ZrO2 catalysts in the water gas shift reactiones
dc.typeArtículoes
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