CO oxidation on stepped-Pt(111) under electrochemical conditions: insights from theory and experiment

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dc.contributorElectroquímica de Superficieses
dc.contributor.authorBusó-Rogero, Carlos-
dc.contributor.authorHerrero, Enrique-
dc.contributor.authorBandlow, Jochen-
dc.contributor.authorComas Vives, Aleix-
dc.contributor.authorJacob, Timo-
dc.contributor.otherUniversidad de Alicante. Departamento de Química Físicaes
dc.contributor.otherUniversidad de Alicante. Instituto Universitario de Electroquímicaes
dc.identifier.citationPhysical Chemistry Chemical Physics. 2013, 15: 18671-18677. doi:10.1039/C3CP53282Hes
dc.identifier.issn1463-9076 (Print)-
dc.identifier.issn1463-9084 (Online)-
dc.description.abstractThe co-adsorption of CO and OH on two Pt stepped surfaces vicinal to the (111) orientation has been evaluated by means of density functional theory (DFT) calculations. Focusing on Pt(533) and Pt(221), which contain (100) and (111)-steps, respectively, we find that (111)-steps should be more reactive towards CO oxidation than surfaces containing (100)-steps. The DFT results are compared with electrochemical experiments on the CO adsorption and oxidation on these vicinal
dc.description.sponsorshipThis work has been supported by the European Union through the Marie-Curie-ITN ELCAT. Further, J.B., A.C.-V. and T.J. gratefully acknowledge support from the “Deutsche Forschungsgemeinschaft” (DFG) as well as from the bwGRiD for computing resources. Further, support from the European Research Council through the ERC-StG THEOFUN is gratefully acknowledged. E.H. and C. B.-R. also acknowledge the support from MICIN (project no. CTQ2010-16271).es
dc.publisherRoyal Society of Chemistryes
dc.rights© Royal Society of Chemistry 2013es
dc.subjectCO oxidationes
dc.subjectElectrochemical conditionses
dc.subjectDensity functional theoryes
dc.subject.otherQuímica Físicaes
dc.titleCO oxidation on stepped-Pt(111) under electrochemical conditions: insights from theory and experimentes
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