Links

Tools

Export citation

Search in Google Scholar

Exploring Morphology-Activity Relationships: Ab Initio Wulff Construction for RuO2 Nanoparticles under Oxidizing Conditions

Journal article published in 2013 by Tongyu Wang, Jelena Jelic, Dirk Rosenthal, Karsten Reuter
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Question mark in circle
Preprint: policy unknown
Question mark in circle
Postprint: policy unknown
Question mark in circle
Published version: policy unknown

Abstract

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. ; Comment: 17 pages, 3 figures