Journal
CHEMCATCHEM
Volume 5, Issue 11, Pages 3398-3403Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cctc.201300168
Keywords
computational chemistry; density-functional calculations; oxidation; particle morphology; ruthenium
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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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