O2 dissociation on M@Pt core-shell particles for 3d, 4d, and 5d transition metals

Paul C. Jennings; Hristiyan A. Aleksandrov; Konstantin M. Neyman; Roy L. Johnston

doi:10.1021/jp511598e

O₂ dissociation on M@Pt core-shell particles for 3d, 4d, and 5d transition metals

Paul C. Jennings
, Hristiyan A. Aleksandrov
, Konstantin M. Neyman^*
, Roy L. Johnston

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

33 Citations (Scopus)

192 Downloads (Pure)

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 O<inf>2</inf> 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 O<inf>2</inf> 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.

Original language	English
Pages (from-to)	11031-11041
Number of pages	11
Journal	Journal of Physical Chemistry C
Volume	119
Issue number	20
Early online date	7 Jan 2015
DOIs	https://doi.org/10.1021/jp511598e
Publication status	Published - 21 May 2015

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Electronic, Optical and Magnetic Materials
Surfaces, Coatings and Films
General Energy

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Jennings_et_al_O2_Dissociation_Journal_Physical_Chemistry_C_2015
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Cite this

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title = "O2 dissociation on M@Pt core-shell particles for 3d, 4d, and 5d transition metals",

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.",

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AU - Jennings, Paul C.

AU - Aleksandrov, Hristiyan A.

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AU - Johnston, Roy L.

PY - 2015/5/21

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AB - 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.

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