Journal article
O2 Dissociation on M@Pt Core–Shell Particles for 3d, 4d, and 5d Transition Metals
School of Chemical Engineering and1
Departament de Química Física and IQTCUB2
Faculty of Chemistry and Pharmacy3
Barcelona4
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.
Language: | English |
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Publisher: | American Chemical Society |
Year: | 2015 |
Pages: | 11031-11041 |
ISSN: | 19327455 and 19327447 |
Types: | Journal article |
DOI: | 10.1021/jp511598e |