CO Oxidation at SnO2/Pt3Sn(111) Interfaces

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Abstract

Segregation induced formation of oxide/metal interfaces can significantly influence the catalytic activity of alloy nanoparticles. One example is Pt 3Sn nanoparticles, which are known to segregate into SnO X and an Sn deficient alloy phase during typical operating conditions for CO oxidation. Here, we use density functional theory calculations to investigate CO oxidation over Pt 3Sn(111) supported SnO 2 and (SnO 2) 3, representing the initial state of segregation. The results are compared to CO oxidation at an interface between bulk-like SnO 2 and Pt 3Sn(111). The barrier for CO oxidation via a Mars–van Krevelen mechanism is found to be lower on SnO 2 and (SnO 2) 3 as compared to the bulk-like model. However, the regeneration of the finite systems is associated with higher barriers for O 2 dissociation which may become the rate limiting step in the low temperature regime where the metal surface can be assumed to be CO covered. Graphical Abstract: [Figure not available: see fulltext.].

Original languageEnglish (Ireland)
Pages (from-to)-
Number of pages7
JournalTopics in Catalysis
Volume61
Issue number14
DOIs
Publication statusPublished - 1 Sep 2018

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