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

Wang, Tongyu; Jelic, Jelena; Rosenthal, Dirk; Reuter, Karsten

doi:10.1002/cctc.201300168

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

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Rosenthal, Dirk
Inorganic Chemistry, Fritz Haber Institute, Max Planck Society;

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Citation

Wang, T., Jelic, J., Rosenthal, D., & Reuter, K. (2013). Exploring Pretreatment–Morphology Relationships: Ab Initio Wulff Construction for RuO₂ Nanoparticles under Oxidising Condition. ChemCatChem: heterogeneous & homogeneous & bio-catalysis, 5(11), 3398-3403. doi:10.1002/cctc.201300168.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0013-F9C4-8

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.