Computational Study of Pt/Co Core–Shell Nanoparticles: Segregation, Adsorbates and Catalyst Activity

A computational study on Pt/Co core–shell nanoparticles, which are promising candidates in the search of more active catalysts for the oxygen reduction reaction in fuel cell technology, is presented. We study the energetics of the segregation process using density functional theory (DFT) and a 37-at...

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Veröffentlicht in:	Journal of physical chemistry. C 2012-07, Vol.116 (29), p.15432-15438
Hauptverfasser:	Kettner, M, Schneider, W. B, Auer, A. A
Format:	Artikel
Sprache:	eng
Schlagworte:	Applied sciences Catalysis Catalysts: preparations and properties Chemistry Condensed matter: electronic structure, electrical, magnetic, and optical properties Direct energy conversion and energy accumulation Electrical engineering. Electrical power engineering Electrical power engineering Electrochemical conversion: primary and secondary batteries, fuel cells Electron states Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures Electronic transport phenomena in thin films and low-dimensional structures Exact sciences and technology General and physical chemistry Methods of electronic structure calculations Physics Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
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Zusammenfassung:	A computational study on Pt/Co core–shell nanoparticles, which are promising candidates in the search of more active catalysts for the oxygen reduction reaction in fuel cell technology, is presented. We study the energetics of the segregation process using density functional theory (DFT) and a 37-atom cluster model. The influence of the adsorbates CO, O and O2 on the segregation energy is investigated. Furthermore, Nørskov’s model of the oxygen binding energy is used as an indicator to estimate the activity of the model system and to investigate electronic and geometric effects.
ISSN:	1932-7447 1932-7455
DOI:	10.1021/jp303773y