Control of coordinatively unsaturated Zr sites in ZrO2 for efficient C–H bond activation

Yaoyuan Zhang, Yun Zhao, Tatiana Otroshchenko, Henrik Lund, Marga-Martina Pohl, Uwe Rodemerck, David Linke, Haijun Jiao, Guiyuan Jiang () and Evgenii V. Kondratenko ()
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Yaoyuan Zhang: Leibniz-Institut für Katalyse e.V. an der Universität Rostock
Yun Zhao: Leibniz-Institut für Katalyse e.V. an der Universität Rostock
Tatiana Otroshchenko: Leibniz-Institut für Katalyse e.V. an der Universität Rostock
Henrik Lund: Leibniz-Institut für Katalyse e.V. an der Universität Rostock
Marga-Martina Pohl: Leibniz-Institut für Katalyse e.V. an der Universität Rostock
Uwe Rodemerck: Leibniz-Institut für Katalyse e.V. an der Universität Rostock
David Linke: Leibniz-Institut für Katalyse e.V. an der Universität Rostock
Haijun Jiao: Leibniz-Institut für Katalyse e.V. an der Universität Rostock
Guiyuan Jiang: China University of Petroleum Beijing
Evgenii V. Kondratenko: Leibniz-Institut für Katalyse e.V. an der Universität Rostock

Nature Communications, 2018, vol. 9, issue 1, 1-10

Abstract: Abstract Due to the complexity of heterogeneous catalysts, identification of active sites and the ways for their experimental design are not inherently straightforward but important for tailored catalyst preparation. The present study reveals the active sites for efficient C–H bond activation in C1–C4 alkanes over ZrO2 free of any metals or metal oxides usually catalysing this reaction. Quantum chemical calculations suggest that two Zr cations located at an oxygen vacancy are responsible for the homolytic C–H bond dissociation. This pathway differs from that reported for other metal oxides used for alkane activation, where metal cation and neighbouring lattice oxygen form the active site. The concentration of anion vacancies in ZrO2 can be controlled through adjusting the crystallite size. Accordingly designed ZrO2 shows industrially relevant activity and durability in non-oxidative propane dehydrogenation and performs superior to state-of-the-art catalysts possessing Pt, CrOx, GaOx or VOx species.

Date: 2018
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DOI: 10.1038/s41467-018-06174-5

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