Jennings, Paul C.Aleksandrov, Hristiyan A.Neyman, Konstantin M.Johnston, Roy L.2017-06-122017-06-122015-01-071932-7447https://hdl.handle.net/2445/112264Density 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.11 p.application/pdfengcc-by (c) Jennings, Paul C. et al., 2015http://creativecommons.org/licenses/by/3.0/esMetalls de transicióCatàlisiPlatíDissociació (Química)Transition metalsCatalysisPlatinumDissociationinfo:eu-repo/semantics/article6468522017-06-12info:eu-repo/semantics/openAccess