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

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.

17 pages, 3 figures

References in corpus (4)

• Composition, structure and stability of RuO_2(110) as a function of oxygen pressure
• Composition and structure of the RuO2(110) surface in an O2 and CO environment: implications for the catalytic formation of CO2
• First-principles, atomistic thermodynamics for oxidation catalysis
• On the thermodynamic stability of PdO surfaces

Cited by in corpus (3)

• IrO2 Surface Complexions Identified Through Machine Learning and Surface Investigations
• Accelerating the prediction of inorganic surfaces with machine learning interatomic potentials
• Structure Sensitivity in Oxide Catalysis: First-Principles Kinetic Monte Carlo Simulations for CO Oxidation at RuO${}_2$(111)