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Title:	O2 dissociation on M@Pt core-shell particles for 3d, 4d and 5d transition metals
Author:	Jennings, Paul C.; Aleksandrov, Hristiyan A.; Neyman, Konstantin M.; Johnston, Roy L.
Other authors:	Universitat de Barcelona
Abstract:	Density functional theory calculations are performed to investigate oxygen dissociation on 38-atom truncated octahedron platinum-based particles. This study progresses our previous work (Jennings et al. Nanoscale, 2014, 6, 1153), where it was shown that flexibility of the outer Pt shell played a crucial role in facilitating fast oxygen dissociation. In this study, the effect of forming M@Pt (M core, Pt shell) particles for a range of metal cores (M = 3d, 4d, and 5d transition metals) is considered, with respect to O2 dissociation on the Pt(111) facets. We show that forming M@Pt particles with late transition metal cores results in favorable shell flexibility for very low O2 dissociation barriers. Conversely, alloying with early transition metals results in a more rigid Pt shell because of dominant M-Pt interactions, which prevent lowering of the dissociation barriers.
Subject(s):	-Metalls de transició -Catàlisi -Platí -Dissociació (Química) -Transition metals -Catalysis -Platinum -Dissociation
Rights:	cc-by (c) Jennings, Paul C. et al., 2015 http://creativecommons.org/licenses/by/3.0/es
Document type:	Article Article - Published version
Published by:	American Chemical Society
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