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

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Title: CO oxidation on stepped-Pt(111) under electrochemical conditions: insights from theory and experiment
Authors: Busó-Rogero, Carlos | Herrero, Enrique | Bandlow, Jochen | Comas Vives, Aleix | Jacob, Timo
Research Group/s: Electroquímica de Superficies
Center, Department or Service: Universidad de Alicante. Departamento de Química Física | Universidad de Alicante. Instituto Universitario de Electroquímica
Keywords: CO oxidation | Pt(111) | Electrochemical conditions | Density functional theory
Knowledge Area: Química Física
Issue Date: 16-Sep-2013
Publisher: Royal Society of Chemistry
Citation: Physical Chemistry Chemical Physics. 2013, 15: 18671-18677. doi:10.1039/C3CP53282H
Abstract: The 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 surfaces.
Sponsor: This 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).
ISSN: 1463-9076 (Print) | 1463-9084 (Online)
DOI: 10.1039/C3CP53282H
Language: eng
Type: info:eu-repo/semantics/article
Rights: © Royal Society of Chemistry 2013
Peer Review: si
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