Selectivity in propene dehydrogenation on Pt and Pt3Sn surfaces from first 
principles

Nykänen, Lauri; Honkala, Karoliina

doi:10.1021/cs400566y

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Selectivity in propene dehydrogenation on Pt and Pt₃Sn surfaces from first principles

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Nykänen, Lauri
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Department of Chemistry, Nanoscience Center, University of Jyväskylä, P.O. Box 35, 40014 Jyväskylä, Finland;

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Citation

Nykänen, L., & Honkala, K. (2013). Selectivity in propene dehydrogenation on Pt and Pt₃Sn surfaces from first principles. ACS Catalysis, 3(12), 3026-3030. doi:10.1021/cs400566y.

Cite as: https://hdl.handle.net/21.11116/0000-0001-D71A-0

Abstract

Propene can be produced via dehydrogenation of propane on Pt-based catalysts; however, the catalysts are plagued by low selectivity toward propene and high coke formation. The selectivity can be improved and the coke formation reduced by alloying Pt with Sn. The alloying is known to weaken the binding of propene, which in part explains the improved performance. We conducted density functional theory calculations to study the dehydrogenation of propene on flat and stepped Pt and Pt3Sn surfaces. The steps on Pt dehydrogenate propene readily, whereas, on Pt3Sn, the steps are inert because they are decorated with Sn. Our results indicate that the high selectivity and low coking on the Pt-Sn catalyst can result from a lack of active Pt step sites. © 2013 American Chemical Society.