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Exploring Pretreatment–Morphology Relationships: Ab Initio Wulff Construction for RuO2 Nanoparticles under Oxidising Conditions

Authors

  • Tongyu Wang,

    1. Chair for Theoretical Chemistry and Catalysis Research Center, Technical University Munich, Lichtenbergstr. 4, 85747 (Germany), Fax: (+49) 89-289-13622
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  • Dr. Jelena Jelic,

    1. Chair for Theoretical Chemistry and Catalysis Research Center, Technical University Munich, Lichtenbergstr. 4, 85747 (Germany), Fax: (+49) 89-289-13622
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  • Dr. Dirk Rosenthal,

    1. Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, 14195 Berlin (Germany), Fax: (+49) 30-8413-4401
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  • Prof. Dr. Karsten Reuter

    Corresponding author
    1. Chair for Theoretical Chemistry and Catalysis Research Center, Technical University Munich, Lichtenbergstr. 4, 85747 (Germany), Fax: (+49) 89-289-13622
    • Chair for Theoretical Chemistry and Catalysis Research Center, Technical University Munich, Lichtenbergstr. 4, 85747 (Germany), Fax: (+49) 89-289-13622

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Abstract

We present a DFT-based Wulff construction of the equilibrium shape of RuO2 particles in an oxygen environment. The obtained intricate variations in the crystal habit with the oxygen chemical potential allow for a detailed discussion of the dependence on the oxidising pretreatment used in recent powder catalyst studies. The analysis specifically indicates an incomplete particle shape equilibration in previously used low-temperature calcination. Equilibrated particles could be active CO oxidation catalysts with long-term stability in oxidising feed and then represent an interesting alternative to the previously suggested core–shell concept.

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