title: Atomistic models for CeO(2)(111), (110), and (100) nanoparticles, supported on yttrium-stabilized zirconia.
abstract: Ceria is an important component in three-way catalysts for the treatment of automobile exhaust gases owing to its ability to store and release oxygen, a property known as the oxygen storage capacity. Much effort has been focused on increasing the OSC of ceria, and one avenue of exploration is the ability to fabricate CeO(2)-based catalysts, which expose reactive surfaces. Here we show how models for a polycrystalline CeO(2) thin film, which expose the (111), (110), and dipolar (100) surfaces, can be synthesized. This is achieved by supporting the CeO(2) thin film on an yttrium-stabilized zirconia substrate using a simulated amorphization and recrystallization strategy. In particular, the methodology generates models which reveal the atomistic structures present on the surface of the reactive faces and provides details of the grain-boundary structures, defects (vacancies, substitutionals, and clustering), and epitaxial relationships. Such models are an important first step in understanding the active sites at the surface of a catalytic material.
authors.affiliation: Department of Environmental and Ordnance Systems, Cranfield University, Royal Military College of Science, Shrivenham, Swindon, UK. sayle@rmcs.cranfield.ac.uk
authors.forename: Dean C
authors.initials: DC
authors.lastname: Sayle
authors.forename: S Andrada
authors.initials: SA
authors.lastname: Maicaneanu
authors.forename: Graeme W
authors.initials: GW
authors.lastname: Watson