Wednesday, March 20, 2013

1303.4203 (Tongyu Wang et al.)

Exploring Morphology-Activity Relationships: Ab Initio Wulff
Construction for RuO2 Nanoparticles under Oxidizing Conditions
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Tongyu Wang, Jelena Jelic, Dirk Rosenthal, Karsten Reuter
We present a density-functional theory based Wulff construction of the equilibrium shape of RuO2 particles in an oxygen environment. The obtained intricate variations of the crystal habit with the oxygen chemical potential allow for a detailed discussion of the dependence on the oxidizing pretreatment observed in recent powder catalyst studies. The analysis specifically indicates an incomplete particle shape equilibration in previously employed low temperature calcination. Equilibrated particles could be active CO oxidation catalysts with long-term stability in oxidizing feed and then represent an interesting alternative to the previously suggested core-shell concept.
View original: http://arxiv.org/abs/1303.4203

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